CID 3703153

355433-03-3

Structural Information

Molecular Formula
C26H18BrCl2NO3
SMILES
CC1=C(C=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)C
InChI
InChI=1S/C26H18BrCl2NO3/c1-14-3-4-16(9-15(14)2)24-12-21(20-10-17(27)5-8-23(20)30-24)26(32)33-13-25(31)19-7-6-18(28)11-22(19)29/h3-12H,13H2,1-2H3
InChIKey
MHWGKRQYBFFZNE-UHFFFAOYSA-N
Compound name
[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-(3,4-dimethylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.9847 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.99198 214.0
[M+Na]+ 563.97392 226.8
[M-H]- 539.97742 224.9
[M+NH4]+ 559.01852 224.6
[M+K]+ 579.94786 212.6
[M+H-H2O]+ 523.98196 211.1
[M+HCOO]- 585.98290 221.1
[M+CH3COO]- 599.99855 224.4
[M+Na-2H]- 561.95937 213.9
[M]+ 540.98415 239.5
[M]- 540.98525 239.5
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.