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]+ 302.886946 138.7
[M+Na]+ 324.868888 148.6
[M-H]- 300.872394 142.7
[M+NH4]+ 319.913493 152.0
[M+K]+ 340.842828 142.9
[M+H-H2O]+ 284.876930 136.5
[M+HCOO]- 346.877871 136.5
[M+CH3COO]- 360.893521 198.6
[M+Na-2H]- 322.854336 141.5
[M]+ 301.87912142 146.9
[M]- 301.88021858 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.