CID 4026057

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

Structural Information

Molecular Formula
C23H19BrF3N3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC=C(S4)Br)C(=O)C1)C
InChI
InChI=1S/C23H19BrF3N3OS/c1-22(2)9-15-20(16(31)10-22)19(17-6-7-18(24)32-17)14(11-28)21(29)30(15)13-5-3-4-12(8-13)23(25,26)27/h3-8,19H,9-10,29H2,1-2H3
InChIKey
NVWFAHYDEMPLGU-UHFFFAOYSA-N
Compound name
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.03845 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.04573 204.6
[M+Na]+ 544.02767 206.8
[M+NH4]+ 539.07227 205.3
[M+K]+ 560.00161 200.7
[M-H]- 520.03117 197.9
[M+Na-2H]- 542.01312 204.0
[M]+ 521.03790 201.9
[M]- 521.03900 201.9
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

No patent data available for this compound.