CID 1925993

355421-96-4

Structural Information

Molecular Formula
C25H18N2O5
SMILES
CC1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)OCC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H18N2O5/c1-16-23(25(29)32-15-22(28)18-10-7-11-19(14-18)27(30)31)20-12-5-6-13-21(20)26-24(16)17-8-3-2-4-9-17/h2-14H,15H2,1H3
InChIKey
XXWVIXFXRWSAQW-UHFFFAOYSA-N
Compound name
[2-(3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.12158 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.128856 201.8
[M+Na]+ 449.110798 206.2
[M-H]- 425.114304 210.6
[M+NH4]+ 444.155403 208.8
[M+K]+ 465.084738 197.4
[M+H-H2O]+ 409.118840 194.2
[M+HCOO]- 471.119781 221.1
[M+CH3COO]- 485.135431 222.9
[M+Na-2H]- 447.096246 206.0
[M]+ 426.12103142 202.2
[M]- 426.12212858 202.2
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.