CID 1347592

355420-81-4

Structural Information

Molecular Formula
C26H20N2O6
SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC=C(C=C3)OC)C(=O)OCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H20N2O6/c1-16-4-3-5-21-22(14-23(27-25(16)21)17-8-12-20(33-2)13-9-17)26(30)34-15-24(29)18-6-10-19(11-7-18)28(31)32/h3-14H,15H2,1-2H3
InChIKey
NCBGIFWFHDZWEQ-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.13214 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.139416 209.5
[M+Na]+ 479.121358 213.9
[M-H]- 455.124864 218.4
[M+NH4]+ 474.165963 215.3
[M+K]+ 495.095298 205.8
[M+H-H2O]+ 439.129400 201.5
[M+HCOO]- 501.130341 228.4
[M+CH3COO]- 515.145991 229.1
[M+Na-2H]- 477.106806 212.7
[M]+ 456.13159142 211.8
[M]- 456.13268858 211.8
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.