CID 4997074

339339-19-4

Structural Information

Molecular Formula
C25H24N4O3
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)CC(C3)(C)C
InChI
InChI=1S/C25H24N4O3/c1-15-7-9-17(10-8-15)28-20-12-25(2,3)13-21(30)23(20)22(19(14-26)24(28)27)16-5-4-6-18(11-16)29(31)32/h4-11,22H,12-13,27H2,1-3H3
InChIKey
CTVAORYMLLCGPJ-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-1-(4-methylphenyl)-4-(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

428.18484 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19212 214.1
[M+Na]+ 451.17406 223.0
[M-H]- 427.17756 220.2
[M+NH4]+ 446.21866 222.5
[M+K]+ 467.14800 209.9
[M+H-H2O]+ 411.18210 201.4
[M+HCOO]- 473.18304 227.5
[M+CH3COO]- 487.19869 236.7
[M+Na-2H]- 449.15951 214.1
[M]+ 428.18429 205.0
[M]- 428.18539 205.0
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.