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]+ 457.13942 209.5
[M+Na]+ 479.12136 213.9
[M-H]- 455.12486 218.4
[M+NH4]+ 474.16596 215.3
[M+K]+ 495.09530 205.8
[M+H-H2O]+ 439.12940 201.5
[M+HCOO]- 501.13034 228.4
[M+CH3COO]- 515.14599 229.1
[M+Na-2H]- 477.10681 212.7
[M]+ 456.13159 211.8
[M]- 456.13269 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.