CID 6635

Chlorfenson

Structural Information

Molecular Formula

C₁₂H₈Cl₂O₃S

SMILES

C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

InChIKey

RZXLPPRPEOUENN-UHFFFAOYSA-N

Compound name

(4-chlorophenyl) 4-chlorobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 7
References: 14851
Patents: 301.95712 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	302.96440	158.5
[M+Na]+	324.94634	169.7
[M-H]-	300.94984	165.9
[M+NH4]+	319.99094	175.7
[M+K]+	340.92028	163.6
[M+H-H2O]+	284.95438	153.7
[M+HCOO]-	346.95532	168.4
[M+CH3COO]-	360.97097	195.3
[M+Na-2H]-	322.93179	163.0
[M]+	301.95657	165.5
[M]-	301.95767	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe