CID 95850

1146-44-7

Structural Information

Molecular Formula

C₁₂H₈Cl₂O₂S₂

SMILES

C1=CC(=CC=C1SS(=O)(=O)C2=CC=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H8Cl2O2S2/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

InChIKey

HKRKZYSYVNYGRL-UHFFFAOYSA-N

Compound name

1-chloro-4-(4-chlorophenyl)sulfonylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 317.93427 Da
Monoisotopic Mass: 4.4
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]+	318.94155	161.5
[M+Na]+	340.92349	172.4
[M-H]-	316.92699	168.6
[M+NH4]+	335.96809	178.2
[M+K]+	356.89743	164.7
[M+H-H2O]+	300.93153	157.2
[M+HCOO]-	362.93247	165.9
[M+CH3COO]-	376.94812	197.7
[M+Na-2H]-	338.90894	164.0
[M]+	317.93372	167.5
[M]-	317.93482	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe