CID 5110557

2-amino-7,7-dimethyl-5-oxo-1,4-bis[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C26H21F6N3O
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3C(F)(F)F)N)C#N)C4=CC=CC=C4C(F)(F)F)C(=O)C1)C
InChI
InChI=1S/C26H21F6N3O/c1-24(2)11-19-22(20(36)12-24)21(14-7-3-4-8-16(14)25(27,28)29)15(13-33)23(34)35(19)18-10-6-5-9-17(18)26(30,31)32/h3-10,21H,11-12,34H2,1-2H3
InChIKey
NUZRNDSHZBVPEP-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-5-oxo-1,4-bis[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.15887 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.16615 223.4
[M+Na]+ 528.14809 234.9
[M-H]- 504.15159 222.7
[M+NH4]+ 523.19269 230.0
[M+K]+ 544.12203 223.8
[M+H-H2O]+ 488.15613 203.0
[M+HCOO]- 550.15707 227.5
[M+CH3COO]- 564.17272 251.7
[M+Na-2H]- 526.13354 219.9
[M]+ 505.15832 208.8
[M]- 505.15942 208.8
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.