CID 11243717

N-trifluoroacetylvarenicline

Structural Information

Molecular Formula
C15H12F3N3O
SMILES
C1[C@@H]2CN(C[C@H]1C3=CC4=NC=CN=C4C=C23)C(=O)C(F)(F)F
InChI
InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2/t8-,9+
InChIKey
XDLHBWIAJAKYKF-DTORHVGOSA-N
Compound name
2,2,2-trifluoro-1-[(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

307.09326 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10054 166.1
[M+Na]+ 330.08248 175.2
[M+NH4]+ 325.12708 172.0
[M+K]+ 346.05642 171.4
[M-H]- 306.08598 161.9
[M+Na-2H]- 328.06793 166.5
[M]+ 307.09271 165.9
[M]- 307.09381 165.9
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

patents stripe