CID 4105050

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

Structural Information

Molecular Formula
C25H21F3N4O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C25H21F3N4O3/c1-24(2)11-19-22(20(33)12-24)21(14-6-8-16(9-7-14)32(34)35)18(13-29)23(30)31(19)17-5-3-4-15(10-17)25(26,27)28/h3-10,21H,11-12,30H2,1-2H3
InChIKey
CLEDBSHUOYLHCH-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(4-nitrophenyl)-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

482.1566 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.16388 221.1
[M+Na]+ 505.14582 230.1
[M-H]- 481.14932 223.6
[M+NH4]+ 500.19042 227.4
[M+K]+ 521.11976 216.9
[M+H-H2O]+ 465.15386 206.5
[M+HCOO]- 527.15480 230.3
[M+CH3COO]- 541.17045 243.4
[M+Na-2H]- 503.13127 220.9
[M]+ 482.15605 208.6
[M]- 482.15715 208.6
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.