CID 221257

4-chloro-benzenesulfonic acid 4-bromo-phenyl ester

Structural Information

Molecular Formula
C12H8BrClO3S
SMILES
C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Br
InChI
InChI=1S/C12H8BrClO3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H
InChIKey
KPNQFZZXCDGNTH-UHFFFAOYSA-N
Compound name
(4-bromophenyl) 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.90662 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.91390 154.8
[M+Na]+ 368.89584 168.9
[M-H]- 344.89934 165.1
[M+NH4]+ 363.94044 173.7
[M+K]+ 384.86978 155.6
[M+H-H2O]+ 328.90388 155.8
[M+HCOO]- 390.90482 167.8
[M+CH3COO]- 404.92047 200.0
[M+Na-2H]- 366.88129 161.9
[M]+ 345.90607 179.1
[M]- 345.90717 179.1
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.