CID 146640

3-methylsulfonyl-2,3',4',5-tetrachlorobiphenyl

Structural Information

Molecular Formula
C13H8Cl4O2S
SMILES
CS(=O)(=O)C1=CC(=CC(=C1Cl)C2=CC(=C(C=C2)Cl)Cl)Cl
InChI
InChI=1S/C13H8Cl4O2S/c1-20(18,19)12-6-8(14)5-9(13(12)17)7-2-3-10(15)11(16)4-7/h2-6H,1H3
InChIKey
OASFWKBBFHJGDH-UHFFFAOYSA-N
Compound name
2,5-dichloro-1-(3,4-dichlorophenyl)-3-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.8999 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.90718 170.6
[M+Na]+ 390.88912 182.5
[M-H]- 366.89262 175.7
[M+NH4]+ 385.93372 185.4
[M+K]+ 406.86306 175.7
[M+H-H2O]+ 350.89716 167.5
[M+HCOO]- 412.89810 168.9
[M+CH3COO]- 426.91375 209.8
[M+Na-2H]- 388.87457 170.1
[M]+ 367.89935 176.5
[M]- 367.90045 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.