CID 4248184

444924-89-4

Structural Information

Molecular Formula
C28H22N4O3
SMILES
C1C(CC(=O)C2=C1N(C(=C(C2C3=CC=CC=C3)C#N)N)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C28H22N4O3/c29-17-23-26(19-9-5-2-6-10-19)27-24(15-20(16-25(27)33)18-7-3-1-4-8-18)31(28(23)30)21-11-13-22(14-12-21)32(34)35/h1-14,20,26H,15-16,30H2
InChIKey
HCZYBRQCTZQMDF-UHFFFAOYSA-N
Compound name
2-amino-1-(4-nitrophenyl)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1692 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17648 224.2
[M+Na]+ 485.15842 230.7
[M-H]- 461.16192 231.2
[M+NH4]+ 480.20302 228.0
[M+K]+ 501.13236 215.8
[M+H-H2O]+ 445.16646 209.1
[M+HCOO]- 507.16740 237.0
[M+CH3COO]- 521.18305 240.5
[M+Na-2H]- 483.14387 223.8
[M]+ 462.16865 212.4
[M]- 462.16975 212.4
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.