CID 4137863

476483-61-1

Structural Information

Molecular Formula
C24H22N4O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3)N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C24H22N4O3/c1-24(2)12-19-22(20(29)13-24)21(15-8-10-17(11-9-15)28(30)31)18(14-25)23(26)27(19)16-6-4-3-5-7-16/h3-11,21H,12-13,26H2,1-2H3
InChIKey
PTHWCHSYARYNMQ-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1692 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.176476 210.0
[M+Na]+ 437.158418 218.5
[M-H]- 413.161924 215.9
[M+NH4]+ 432.203023 218.6
[M+K]+ 453.132358 205.4
[M+H-H2O]+ 397.166460 197.2
[M+HCOO]- 459.167401 223.7
[M+CH3COO]- 473.183051 232.9
[M+Na-2H]- 435.143866 211.0
[M]+ 414.16865142 200.2
[M]- 414.16974858 200.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.