Metabolite Cinnamaldehyde

Name
Cinnamaldehyde
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 132.1592
Monoisotopic: 132.057514878
Chemical Formula
C9H8O
InChI Key
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
IUPAC Name
(2E)-3-phenylprop-2-enal
SMILES
O=C\C=C\C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MSGC-MSsplash10-0059-3900000000-52db83b595237437ab08
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f89-4900000000-e9eb0053986096f21c83
GC-MS Spectrum - EI-BGC-MSsplash10-0f89-5900000000-540c43f6893b35e8a105
GC-MS Spectrum - EI-BGC-MSsplash10-0f89-5900000000-482f8b5c30c53689d8eb
GC-MS Spectrum - EI-BGC-MSsplash10-001i-3900000000-9d274f5e3981ab662650
GC-MS Spectrum - EI-BGC-MSsplash10-001i-0900000000-4f0ad7748ac21b7320c9
GC-MS Spectrum - EI-BGC-MSsplash10-0f89-6900000000-ecaba4b9d657020c3f4c
GC-MS Spectrum - CI-BGC-MSsplash10-001i-0900000000-c02b7869dea8f1113cb4
GC-MS Spectrum - EI-BGC-MSsplash10-001i-2900000000-d89aa99ef7a6ae16b942
GC-MS Spectrum - EI-BGC-MSsplash10-0ugi-8900000000-14f14e29c81360ebdd4b
GC-MS Spectrum - GC-MSGC-MSsplash10-0059-3900000000-52db83b595237437ab08
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0a59-5900000000-a125425df0f09bb01129
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-056r-9300000000-043ea317ed08a1cbacfb
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-004i-9000000000-39ab07ef5d737e851671
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-0f89-5900000000-f27dd11a8900d729bd19
MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , PositiveLC-MS/MSsplash10-0f89-5900000000-4e11cf955911f9ca7da2
MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , PositiveLC-MS/MSsplash10-001i-3900000000-9d274f5e3981ab662650
MS/MS Spectrum - EI-B (SHIMADZU QP-1000) , PositiveLC-MS/MSsplash10-001i-0900000000-4f0ad7748ac21b7320c9
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-0f89-6900000000-e363e674a4ec6e092f26
MS/MS Spectrum - CI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-001i-0900000000-c02b7869dea8f1113cb4
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-001i-2900000000-7339e3ff66ab63ba3409
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-0ugi-8900000000-1b72d0d216af15365444
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-067i-2900000000-76d2db81f3822a698f0a
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-067i-2900000000-76d2db81f3822a698f0a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lu-4900000000-8eb56956c62bcab5d868
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-b280fe713d3e9778f6ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-7900000000-dad8e3269130d7b78711
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-4bdbc7e5220da441a0f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ug0-9400000000-892ed233ea384da24b79
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-9000000000-f2f66ba6fcd768fac40e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lu-4900000000-8eb56956c62bcab5d868
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-b280fe713d3e9778f6ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-4bdbc7e5220da441a0f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-7900000000-dad8e3269130d7b78711
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ug0-9400000000-892ed233ea384da24b79
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-9000000000-f2f66ba6fcd768fac40e
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.5251459
predicted
DarkChem Lite v0.1.0
[M-H]-131.8264459
predicted
DarkChem Lite v0.1.0
[M-H]-131.5650459
predicted
DarkChem Lite v0.1.0
[M-H]-131.4986459
predicted
DarkChem Lite v0.1.0
[M-H]-127.371864
predicted
DeepCCS 1.0 (2019)
[M-H]-131.5251459
predicted
DarkChem Lite v0.1.0
[M-H]-131.8264459
predicted
DarkChem Lite v0.1.0
[M-H]-131.5650459
predicted
DarkChem Lite v0.1.0
[M-H]-131.4986459
predicted
DarkChem Lite v0.1.0
[M-H]-127.371864
predicted
DeepCCS 1.0 (2019)
[M+H]+132.5884459
predicted
DarkChem Lite v0.1.0
[M+H]+131.9621776
predicted
DarkChem Standard v0.1.0
[M+H]+132.5451459
predicted
DarkChem Lite v0.1.0
[M+H]+132.7160459
predicted
DarkChem Lite v0.1.0
[M+H]+130.63344
predicted
DeepCCS 1.0 (2019)
[M+H]+132.5884459
predicted
DarkChem Lite v0.1.0
[M+H]+131.9621776
predicted
DarkChem Standard v0.1.0
[M+H]+132.5451459
predicted
DarkChem Lite v0.1.0
[M+H]+132.7160459
predicted
DarkChem Lite v0.1.0
[M+H]+130.63344
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.0049459
predicted
DarkChem Lite v0.1.0
[M+Na]+131.9556459
predicted
DarkChem Lite v0.1.0
[M+Na]+132.0995459
predicted
DarkChem Lite v0.1.0
[M+Na]+132.0060459
predicted
DarkChem Lite v0.1.0
[M+Na]+139.91643
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.0049459
predicted
DarkChem Lite v0.1.0
[M+Na]+131.9556459
predicted
DarkChem Lite v0.1.0
[M+Na]+132.0995459
predicted
DarkChem Lite v0.1.0
[M+Na]+132.0060459
predicted
DarkChem Lite v0.1.0
[M+Na]+139.91643
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0003441
KEGG Compound
C00903
ChemSpider
553117
BindingDB
50203065
ChEBI
16731
ChEMBL
CHEMBL293492
ZINC
ZINC000001532777
PDBe Ligand
9Y6
Wikipedia
Cinnamaldehyde
Predicted Properties
PropertyValueSource
Water Solubility0.409 mg/mLALOGPS
logP2ALOGPS
logP1.98Chemaxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity42.13 m3·mol-1Chemaxon
Polarizability14.48 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon