CID 677031

4-(benzenesulfonyl)-1,2-dichlorobenzene

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

21
Patents

285.96222 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.969496 155.5
[M+Na]+ 308.951438 166.8
[M-H]- 284.954944 162.8
[M+NH4]+ 303.996043 173.4
[M+K]+ 324.925378 160.1
[M+H-H2O]+ 268.959480 150.9
[M+HCOO]- 330.960421 165.1
[M+CH3COO]- 344.976071 193.2
[M+Na-2H]- 306.936886 159.7
[M]+ 285.96167142 161.1
[M]- 285.96276858 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe