CID 854019

Cotinine

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

CN1[C@@H](CCC1=O)C2=CN=CC=C2

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/t9-/m0/s1

InChIKey

UIKROCXWUNQSPJ-VIFPVBQESA-N

Compound name

(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 6018
References: 10029
Patents: 176.09496 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.10224	137.1
[M+Na]+	199.08418	145.5
[M-H]-	175.08768	141.2
[M+NH4]+	194.12878	156.4
[M+K]+	215.05812	142.9
[M+H-H2O]+	159.09222	129.3
[M+HCOO]-	221.09316	158.5
[M+CH3COO]-	235.10881	179.4
[M+Na-2H]-	197.06963	141.2
[M]+	176.09441	135.2
[M]-	176.09551	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe