CID 96676

S-trichloromethyl p-toluenethiosulfonate

Structural Information

Molecular Formula
C8H7Cl3O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SC(Cl)(Cl)Cl
InChI
InChI=1S/C8H7Cl3O2S2/c1-6-2-4-7(5-3-6)15(12,13)14-8(9,10)11/h2-5H,1H3
InChIKey
PAXYSKBKXXIHCR-UHFFFAOYSA-N
Compound name
1-methyl-4-(trichloromethylsulfanylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.8953 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.902576 156.6
[M+Na]+ 326.884518 166.3
[M-H]- 302.888024 160.0
[M+NH4]+ 321.929123 173.8
[M+K]+ 342.858458 159.8
[M+H-H2O]+ 286.892560 154.4
[M+HCOO]- 348.893501 153.9
[M+CH3COO]- 362.909151 194.2
[M+Na-2H]- 324.869966 158.6
[M]+ 303.89475142 161.8
[M]- 303.89584858 161.8
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.