CID 9818432

172649-40-0

Structural Information

Molecular Formula
C17H13F3N2O
SMILES
C1CC2=C([C@@H](C=C(N2)C(F)(F)F)C3=CC=CC(=C3)C#N)C(=O)C1
InChI
InChI=1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2/t12-/m0/s1
InChIKey
RUVMMEREJMHLOS-LBPRGKRZSA-N
Compound name
3-[(4S)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

88
Patents

318.098 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.105276 172.6
[M+Na]+ 341.087218 182.6
[M-H]- 317.090724 172.1
[M+NH4]+ 336.131823 184.3
[M+K]+ 357.061158 173.6
[M+H-H2O]+ 301.095260 156.2
[M+HCOO]- 363.096201 181.5
[M+CH3COO]- 377.111851 214.5
[M+Na-2H]- 339.072666 174.2
[M]+ 318.09745142 159.6
[M]- 318.09854858 159.6
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