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]+ 415.17648 210.0
[M+Na]+ 437.15842 218.5
[M-H]- 413.16192 215.9
[M+NH4]+ 432.20302 218.6
[M+K]+ 453.13236 205.4
[M+H-H2O]+ 397.16646 197.2
[M+HCOO]- 459.16740 223.7
[M+CH3COO]- 473.18305 232.9
[M+Na-2H]- 435.14387 211.0
[M]+ 414.16865 200.2
[M]- 414.16975 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.