CID 204574

S-trichlorovinyl benzenethiosulfonate

Structural Information

Molecular Formula
C8H5Cl3O2S2
SMILES
C1=CC2=C(S2)C(=C1)S(=O)(=O)C(C(Cl)Cl)Cl
InChI
InChI=1S/C8H5Cl3O2S2/c9-7(10)8(11)15(12,13)5-3-1-2-4-6(5)14-4/h1-3,7-8H
InChIKey
IKFFSQBWFKYGIO-UHFFFAOYSA-N
Compound name
2-(1,2,2-trichloroethylsulfonyl)-7-thiabicyclo[4.1.0]hepta-1(6),2,4-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.87967 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.88695 138.7
[M+Na]+ 324.86889 148.6
[M-H]- 300.87239 142.7
[M+NH4]+ 319.91349 152.0
[M+K]+ 340.84283 142.9
[M+H-H2O]+ 284.87693 136.5
[M+HCOO]- 346.87787 136.5
[M+CH3COO]- 360.89352 198.6
[M+Na-2H]- 322.85434 141.5
[M]+ 301.87912 146.9
[M]- 301.88022 146.9
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.