CID 1921711

355433-01-1

Structural Information

Molecular Formula
C24H13BrCl3NO3
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OCC(=O)C4=C(C=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C24H13BrCl3NO3/c25-14-3-8-21-18(9-14)19(11-22(29-21)13-1-4-15(26)5-2-13)24(31)32-12-23(30)17-7-6-16(27)10-20(17)28/h1-11H,12H2
InChIKey
WERACCKZPWPUHR-UHFFFAOYSA-N
Compound name
[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.9144 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.92168 206.4
[M+Na]+ 569.90362 219.5
[M-H]- 545.90712 216.1
[M+NH4]+ 564.94822 216.9
[M+K]+ 585.87756 205.4
[M+H-H2O]+ 529.91166 204.3
[M+HCOO]- 591.91260 209.3
[M+CH3COO]- 605.92825 216.5
[M+Na-2H]- 567.88907 207.5
[M]+ 546.91385 231.1
[M]- 546.91495 231.1
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.