CID 9815514

Cotinine n-oxide

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂

SMILES

CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[O-]

InChI

InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1

InChIKey

CIPULDKLIIVIER-VIFPVBQESA-N

Compound name

(5S)-1-methyl-5-(1-oxidopyridin-1-ium-3-yl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 14
References: 6
Patents: 192.08987 Da
Monoisotopic Mass: -1.3
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]+	193.097146	141.8
[M+Na]+	215.079088	150.2
[M-H]-	191.082594	145.0
[M+NH4]+	210.123693	159.6
[M+K]+	231.053028	142.7
[M+H-H2O]+	175.087130	139.2
[M+HCOO]-	237.088071	162.5
[M+CH3COO]-	251.103721	172.7
[M+Na-2H]-	213.064536	147.0
[M]+	192.08932142	137.8
[M]-	192.09041858	137.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.