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]+ 304.90258 156.6
[M+Na]+ 326.88452 166.3
[M-H]- 302.88802 160.0
[M+NH4]+ 321.92912 173.8
[M+K]+ 342.85846 159.8
[M+H-H2O]+ 286.89256 154.4
[M+HCOO]- 348.89350 153.9
[M+CH3COO]- 362.90915 194.2
[M+Na-2H]- 324.86997 158.6
[M]+ 303.89475 161.8
[M]- 303.89585 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.