Metabolite 2-Phenyl-1,3-propanediol monocarbamate

Name
2-Phenyl-1,3-propanediol monocarbamate
Description
Not Available
Structure
Synonyms
Not Available
UNII
I38CB53794
CAS number
Not Available
Weight
Average: 195.2151
Monoisotopic: 195.089543287
Chemical Formula
C10H13NO3
InChI Key
JQVQIZWJBLGVRW-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)
IUPAC Name
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol
SMILES
OCC(COC(O)=N)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00dl-5900000000-995f4eb6e2633b22bcd6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-c8ca6870843e50c61c1d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-9600000000-b4b8dc25d998efc7ed2e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pvi-0900000000-57ebdf5fd497675fdd6e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-1801b8edf47820d4ba54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-889affb44bcb9206ff9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zi3-6900000000-b4fd7e24e1029ea08694
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.5764534
predicted
DarkChem Lite v0.1.0
[M-H]-143.18665
predicted
DeepCCS 1.0 (2019)
[M+H]+147.3915534
predicted
DarkChem Lite v0.1.0
[M+H]+146.23497
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.4716534
predicted
DarkChem Lite v0.1.0
[M+Na]+155.36903
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060351
KEGG Compound
C16586
ChemSpider
184751
ChEBI
80585
ChEMBL
CHEMBL2259639
Predicted Properties
PropertyValueSource
Water Solubility0.507 mg/mLALOGPS
logP0.27ALOGPS
logP-1.3Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.8Chemaxon
pKa (Strongest Basic)11.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area73.54 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity62.96 m3·mol-1Chemaxon
Polarizability20.24 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon