CID 119383

149949-90-6

Structural Information

Molecular Formula
C13H6Cl6O2S
SMILES
CS(=O)(=O)C1=CC(=C(C(=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C13H6Cl6O2S/c1-22(20,21)8-4-7(15)11(17)9(13(8)19)5-2-3-6(14)12(18)10(5)16/h2-4H,1H3
InChIKey
QZNNUEQAOMHGJC-UHFFFAOYSA-N
Compound name
1,2,4-trichloro-5-methylsulfonyl-3-(2,3,4-trichlorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.82196 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.82924 185.6
[M+Na]+ 458.81118 195.5
[M-H]- 434.81468 186.4
[M+NH4]+ 453.85578 196.2
[M+K]+ 474.78512 191.0
[M+H-H2O]+ 418.81922 183.2
[M+HCOO]- 480.82016 173.3
[M+CH3COO]- 494.83581 222.6
[M+Na-2H]- 456.79663 180.4
[M]+ 435.82141 187.1
[M]- 435.82251 187.1
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.