CID 1907558

355420-65-4

Structural Information

Molecular Formula
C25H17ClN2O5
SMILES
CC1=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/C25H17ClN2O5/c1-15-2-4-16(5-3-15)23-13-21(20-12-18(26)8-11-22(20)27-23)25(30)33-14-24(29)17-6-9-19(10-7-17)28(31)32/h2-13H,14H2,1H3
InChIKey
ISTPKPQYNDXCME-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.0826 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08988 208.6
[M+Na]+ 483.07182 214.3
[M-H]- 459.07532 217.3
[M+NH4]+ 478.11642 215.3
[M+K]+ 499.04576 204.5
[M+H-H2O]+ 443.07986 201.9
[M+HCOO]- 505.08080 223.4
[M+CH3COO]- 519.09645 227.5
[M+Na-2H]- 481.05727 211.5
[M]+ 460.08205 212.1
[M]- 460.08315 212.1
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.