CID 5310966

Varenicline

Structural Information

Molecular Formula
C13H13N3
SMILES
C1[C@@H]2CNC[C@H]1C3=CC4=NC=CN=C4C=C23
InChI
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
InChIKey
JQSHBVHOMNKWFT-DTORHVGOSA-N
Compound name
(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1986
References

13975
Patents

211.11095 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.11823 145.3
[M+Na]+ 234.10017 153.8
[M-H]- 210.10367 144.4
[M+NH4]+ 229.14477 164.7
[M+K]+ 250.07411 147.8
[M+H-H2O]+ 194.10821 136.9
[M+HCOO]- 256.10915 158.8
[M+CH3COO]- 270.12480 156.2
[M+Na-2H]- 232.08562 153.3
[M]+ 211.11040 141.8
[M]- 211.11150 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.