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]+ 319.10528 172.6
[M+Na]+ 341.08722 182.6
[M-H]- 317.09072 172.1
[M+NH4]+ 336.13182 184.3
[M+K]+ 357.06116 173.6
[M+H-H2O]+ 301.09526 156.2
[M+HCOO]- 363.09620 181.5
[M+CH3COO]- 377.11185 214.5
[M+Na-2H]- 339.07267 174.2
[M]+ 318.09745 159.6
[M]- 318.09855 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.