CID 5310966

Vareniclina

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
(1R,12S)-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
6
Annotation Hits

1972
References

15874
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 147.7
[M+Na]+ 234.10017 161.5
[M+NH4]+ 229.14477 158.0
[M+K]+ 250.07411 155.0
[M-H]- 210.10367 149.2
[M+Na-2H]- 232.08562 151.5
[M]+ 211.11040 150.1
[M]- 211.11150 150.1
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