Metabolite Cotinine

Name
Cotinine
Description
Not Available
Structure
Synonyms
Not Available
UNII
K5161X06LL
CAS number
Not Available
Weight
Average: 176.2151
Monoisotopic: 176.094963016
Chemical Formula
C10H12N2O
InChI Key
UIKROCXWUNQSPJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
IUPAC Name
1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
SMILES
CN1C(CCC1=O)C1=CN=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0gdl-6900000000-7eb4053aab6127e95391
GC-MS Spectrum - EI-BGC-MSsplash10-0002-9500000000-f031a7d223ea527c7a80
GC-MS Spectrum - CI-BGC-MSsplash10-004i-0900000000-61e8e1349a9d42866260
Mass Spectrum (Electron Ionization)MSsplash10-002b-9600000000-0cc3afdaebb529092e24
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-004i-2900000000-7f61a2f6f72860e4c6e1
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-001i-9100000000-3a5b30b90a390122b868
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-001i-9000000000-b82772b6f28d39966cd1
MS/MS Spectrum - EI-B (HITACHI M-60) , PositiveLC-MS/MSsplash10-0002-9500000000-e8a00bc1cf980c18ed06
MS/MS Spectrum - CI-B (HITACHI M-60) , PositiveLC-MS/MSsplash10-004i-0900000000-61e8e1349a9d42866260
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0900000000-16fb662f236943b7061e
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0900000000-bb6734f53ed607f8551f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-004i-3900000000-b7fe72bb7584aa19a736
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-004i-2900000000-bb9334268373122b4f81
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-4fe946d8251816becdaa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0900000000-aa0644a073d47a15a6d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-cbe1b26b4cf25410ea81
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-2900000000-063ca4216d58b0ef01b5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-4900000000-70ee44d942b19ac4b4ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-25edeed05c5b6e928d5a
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-142.5186563
predicted
DarkChem Lite v0.1.0
[M-H]-134.59605
predicted
DeepCCS 1.0 (2019)
[M+H]+143.4248563
predicted
DarkChem Lite v0.1.0
[M+H]+137.31775
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.8717563
predicted
DarkChem Lite v0.1.0
[M+Na]+146.56819
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001046
ChemSpider
395
BindingDB
82069
ChEBI
182609
ChEMBL
CHEMBL664
Wikipedia
Cotinine
Predicted Properties
PropertyValueSource
Water Solubility117.0 mg/mLALOGPS
logP0.39ALOGPS
logP0.21Chemaxon
logS-0.18ALOGPS
pKa (Strongest Basic)4.79Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area33.2 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity49.28 m3·mol-1Chemaxon
Polarizability18.57 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon