CID 7327

Genite

Structural Information

Molecular Formula

C₁₂H₈Cl₂O₃S

SMILES

C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl

InChI

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

InChIKey

OZFAFGSSMRRTDW-UHFFFAOYSA-N

Compound name

(2,4-dichlorophenyl) benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 0
References: 55592
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]+	302.964396	158.5
[M+Na]+	324.946338	169.7
[M-H]-	300.949844	165.9
[M+NH4]+	319.990943	175.7
[M+K]+	340.920278	163.6
[M+H-H2O]+	284.954380	153.7
[M+HCOO]-	346.955321	168.4
[M+CH3COO]-	360.970971	195.3
[M+Na-2H]-	322.931786	163.0
[M]+	301.95657142	165.5
[M]-	301.95766858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe