CID 677031

104115-91-5

Structural Information

Molecular Formula

C₁₂H₈Cl₂O₂S

SMILES

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

InChI

InChI=1S/C12H8Cl2O2S/c13-11-7-6-10(8-12(11)14)17(15,16)9-4-2-1-3-5-9/h1-8H

InChIKey

ZJCAPFUTIZDMBS-UHFFFAOYSA-N

Compound name

4-(benzenesulfonyl)-1,2-dichlorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 285.96222 Da
Monoisotopic Mass: 4.2
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]+	286.96950	155.5
[M+Na]+	308.95144	166.8
[M-H]-	284.95494	162.8
[M+NH4]+	303.99604	173.4
[M+K]+	324.92538	160.1
[M+H-H2O]+	268.95948	150.9
[M+HCOO]-	330.96042	165.1
[M+CH3COO]-	344.97607	193.2
[M+Na-2H]-	306.93689	159.7
[M]+	285.96167	161.1
[M]-	285.96277	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe