CID 5225911

350612-67-8

Structural Information

Molecular Formula
C26H27N5O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=C(C=C4)N(C)C)C(=O)C1)C
InChI
InChI=1S/C26H27N5O3/c1-26(2)13-21-24(22(32)14-26)23(16-8-10-17(11-9-16)29(3)4)20(15-27)25(28)30(21)18-6-5-7-19(12-18)31(33)34/h5-12,23H,13-14,28H2,1-4H3
InChIKey
YJQCZXRVRQKIES-UHFFFAOYSA-N
Compound name
2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.2114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.21868 220.5
[M+Na]+ 480.20062 227.9
[M-H]- 456.20412 227.2
[M+NH4]+ 475.24522 227.8
[M+K]+ 496.17456 216.3
[M+H-H2O]+ 440.20866 207.3
[M+HCOO]- 502.20960 234.7
[M+CH3COO]- 516.22525 246.5
[M+Na-2H]- 478.18607 220.0
[M]+ 457.21085 212.0
[M]- 457.21195 212.0
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.