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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.09715 141.8
[M+Na]+ 215.07909 150.2
[M-H]- 191.08259 145.0
[M+NH4]+ 210.12369 159.6
[M+K]+ 231.05303 142.7
[M+H-H2O]+ 175.08713 139.2
[M+HCOO]- 237.08807 162.5
[M+CH3COO]- 251.10372 172.7
[M+Na-2H]- 213.06454 147.0
[M]+ 192.08932 137.8
[M]- 192.09042 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.