CID 107963

Trans-3'-hydroxycotinine

Structural Information

Molecular Formula
C10H12N2O2
SMILES
CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2
InChI
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1
InChIKey
XOKCJXZZNAUIQN-DTWKUNHWSA-N
Compound name
(3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

225
References

364
Patents

192.08987 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.097146 140.7
[M+Na]+ 215.079088 149.5
[M-H]- 191.082594 143.9
[M+NH4]+ 210.123693 158.9
[M+K]+ 231.053028 146.5
[M+H-H2O]+ 175.087130 133.4
[M+HCOO]- 237.088071 160.8
[M+CH3COO]- 251.103721 180.0
[M+Na-2H]- 213.064536 143.7
[M]+ 192.08932142 138.8
[M]- 192.09041858 138.8
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

patents stripe