CID 1907863

355433-04-4

Structural Information

Molecular Formula
C25H16BrCl2NO4
SMILES
COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OCC(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C25H16BrCl2NO4/c1-32-17-6-2-14(3-7-17)23-12-20(19-10-15(26)4-9-22(19)29-23)25(31)33-13-24(30)18-8-5-16(27)11-21(18)28/h2-12H,13H2,1H3
InChIKey
OPHPQPBBYHSHFF-UHFFFAOYSA-N
Compound name
[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.964 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.97128 211.6
[M+Na]+ 565.95322 223.8
[M-H]- 541.95672 222.4
[M+NH4]+ 560.99782 221.8
[M+K]+ 581.92716 210.4
[M+H-H2O]+ 525.96126 208.6
[M+HCOO]- 587.96220 219.2
[M+CH3COO]- 601.97785 222.0
[M+Na-2H]- 563.93867 212.9
[M]+ 542.96345 237.7
[M]- 542.96455 237.7
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.