CID 1336624

2-(4-nitrophenyl)-2-oxoethyl 8-methyl-2-phenylquinoline-4-carboxylate

Structural Information

Molecular Formula
C25H18N2O5
SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC=CC=C3)C(=O)OCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H18N2O5/c1-16-6-5-9-20-21(14-22(26-24(16)20)17-7-3-2-4-8-17)25(29)32-15-23(28)18-10-12-19(13-11-18)27(30)31/h2-14H,15H2,1H3
InChIKey
VDZWJCLHPKSRBX-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] 8-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]+ 427.12886 201.8
[M+Na]+ 449.11080 206.2
[M-H]- 425.11430 210.6
[M+NH4]+ 444.15540 208.8
[M+K]+ 465.08474 197.4
[M+H-H2O]+ 409.11884 194.2
[M+HCOO]- 471.11978 221.1
[M+CH3COO]- 485.13543 222.9
[M+Na-2H]- 447.09625 206.0
[M]+ 426.12103 202.2
[M]- 426.12213 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.