CID 3584546

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

Structural Information

Molecular Formula
C29H20ClF3N4O3
SMILES
C1C(CC(=O)C2=C1N(C(=C(C2C3=CC=CC=C3C(F)(F)F)C#N)N)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C29H20ClF3N4O3/c30-22-11-10-18(14-23(22)37(39)40)36-24-12-17(16-6-2-1-3-7-16)13-25(38)27(24)26(20(15-34)28(36)35)19-8-4-5-9-21(19)29(31,32)33/h1-11,14,17,26H,12-13,35H2
InChIKey
GZAYSHJIBWLPTO-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chloro-3-nitrophenyl)-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1176 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.12488 243.1
[M+Na]+ 587.10682 251.3
[M-H]- 563.11032 246.6
[M+NH4]+ 582.15142 244.4
[M+K]+ 603.08076 235.7
[M+H-H2O]+ 547.11486 226.7
[M+HCOO]- 609.11580 247.4
[M+CH3COO]- 623.13145 254.7
[M+Na-2H]- 585.09227 240.3
[M]+ 564.11705 231.8
[M]- 564.11815 231.8
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.