CID 1347744

355420-73-4

Structural Information

Molecular Formula
C25H17ClN2O6
SMILES
COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=C2)C(=O)OCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H17ClN2O6/c1-33-19-9-4-15(5-10-19)23-13-21(20-12-17(26)6-11-22(20)27-23)25(30)34-14-24(29)16-2-7-18(8-3-16)28(31)32/h2-13H,14H2,1H3
InChIKey
BWTJUIJMXWDMMV-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.0775 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.08478 211.0
[M+Na]+ 499.06672 216.3
[M-H]- 475.07022 219.7
[M+NH4]+ 494.11132 216.9
[M+K]+ 515.04066 207.5
[M+H-H2O]+ 459.07476 204.0
[M+HCOO]- 521.07570 225.9
[M+CH3COO]- 535.09135 229.6
[M+Na-2H]- 497.05217 214.3
[M]+ 476.07695 215.8
[M]- 476.07805 215.8
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.