CID 96162

7082-99-7

Structural Information

Molecular Formula
C13H10Cl2O2S
SMILES
C1=CC(=CC=C1CS(=O)(=O)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H10Cl2O2S/c14-11-3-1-10(2-4-11)9-18(16,17)13-7-5-12(15)6-8-13/h1-8H,9H2
InChIKey
OWFDXWCBYKXLRB-UHFFFAOYSA-N
Compound name
1-chloro-4-[(4-chlorophenyl)sulfonylmethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

299.97784 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.98512 160.0
[M+Na]+ 322.96706 170.9
[M-H]- 298.97056 167.1
[M+NH4]+ 318.01166 177.3
[M+K]+ 338.94100 164.0
[M+H-H2O]+ 282.97510 155.2
[M+HCOO]- 344.97604 169.3
[M+CH3COO]- 358.99169 196.2
[M+Na-2H]- 320.95251 163.7
[M]+ 299.97729 165.9
[M]- 299.97839 165.9
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