CID 4649743

2-amino-1-(4-chlorophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C24H21ClN4O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C24H21ClN4O3/c1-24(2)11-19-22(20(30)12-24)21(14-3-7-17(8-4-14)29(31)32)18(13-26)23(27)28(19)16-9-5-15(25)6-10-16/h3-10,21H,11-12,27H2,1-2H3
InChIKey
NVPKURLTZYKQED-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.13022 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13750 217.1
[M+Na]+ 471.11944 227.0
[M-H]- 447.12294 223.0
[M+NH4]+ 466.16404 225.6
[M+K]+ 487.09338 212.9
[M+H-H2O]+ 431.12748 205.4
[M+HCOO]- 493.12842 226.8
[M+CH3COO]- 507.14407 237.1
[M+Na-2H]- 469.10489 217.0
[M]+ 448.12967 210.0
[M]- 448.13077 210.0
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.