CID 257524

3,3',4,4'-tetrachlorodiphenyl sulfone

Structural Information

Molecular Formula
C12H6Cl4O2S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H6Cl4O2S/c13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8/h1-6H
InChIKey
MMYVDBHFYSHDSL-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-(3,4-dichlorophenyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

102
Patents

353.88425 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.89153 166.9
[M+Na]+ 376.87347 178.5
[M-H]- 352.87697 171.9
[M+NH4]+ 371.91807 182.0
[M+K]+ 392.84741 171.8
[M+H-H2O]+ 336.88151 163.8
[M+HCOO]- 398.88245 165.6
[M+CH3COO]- 412.89810 206.0
[M+Na-2H]- 374.85892 167.5
[M]+ 353.88370 172.2
[M]- 353.88480 172.2
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