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
7
Annotation Hits

1980
References

16108
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

literature stripe

Patent stripe

patents stripe