CID 3425697

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

Structural Information

Molecular Formula
C22H17BrN4O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=C(C=C4)Br)C(=O)C1
InChI
InChI=1S/C22H17BrN4O3/c23-14-9-7-13(8-10-14)20-17(12-24)22(25)26(18-5-2-6-19(28)21(18)20)15-3-1-4-16(11-15)27(29)30/h1,3-4,7-11,20H,2,5-6,25H2
InChIKey
CMPHLAQKOKFBJZ-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0484 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.05568 209.9
[M+Na]+ 487.03762 219.6
[M-H]- 463.04112 216.2
[M+NH4]+ 482.08222 218.1
[M+K]+ 503.01156 200.4
[M+H-H2O]+ 447.04566 202.3
[M+HCOO]- 509.04660 223.9
[M+CH3COO]- 523.06225 234.2
[M+Na-2H]- 485.02307 211.0
[M]+ 464.04785 216.5
[M]- 464.04895 216.5
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.