CID 1421250

355420-64-3

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(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H17ClN2O5/c1-15-5-7-16(8-6-15)23-13-21(20-12-18(26)9-10-22(20)27-23)25(30)33-14-24(29)17-3-2-4-19(11-17)28(31)32/h2-13H,14H2,1H3
InChIKey
GXCBOMIKVVSRLE-UHFFFAOYSA-N
Compound name
[2-(3-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]+ 461.089876 208.6
[M+Na]+ 483.071818 214.3
[M-H]- 459.075324 217.3
[M+NH4]+ 478.116423 215.3
[M+K]+ 499.045758 204.5
[M+H-H2O]+ 443.079860 201.9
[M+HCOO]- 505.080801 223.4
[M+CH3COO]- 519.096451 227.5
[M+Na-2H]- 481.057266 211.5
[M]+ 460.08205142 212.1
[M]- 460.08314858 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.