CID 211599

23453-97-6

Structural Information

Molecular Formula
C12H7BrCl2O3S
SMILES
C1=CC(=CC=C1S(=O)(=O)OC2=C(C=CC(=C2)Cl)Cl)Br
InChI
InChI=1S/C12H7BrCl2O3S/c13-8-1-4-10(5-2-8)19(16,17)18-12-7-9(14)3-6-11(12)15/h1-7H
InChIKey
KAEMTPMTGFUPAZ-UHFFFAOYSA-N
Compound name
(2,5-dichlorophenyl) 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.8676 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.87488 158.2
[M+Na]+ 402.85682 173.5
[M-H]- 378.86032 168.3
[M+NH4]+ 397.90142 176.6
[M+K]+ 418.83076 159.2
[M+H-H2O]+ 362.86486 160.0
[M+HCOO]- 424.86580 166.5
[M+CH3COO]- 438.88145 205.1
[M+Na-2H]- 400.84227 164.3
[M]+ 379.86705 183.6
[M]- 379.86815 183.6
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.