CID 43455248

2-trifluoromethanesulfonylbenzene-1-thiol

Structural Information

Molecular Formula
C7H5F3O2S2
SMILES
C1=CC=C(C(=C1)S)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H5F3O2S2/c8-7(9,10)14(11,12)6-4-2-1-3-5(6)13/h1-4,13H
InChIKey
GVJAZUWDFRTERD-UHFFFAOYSA-N
Compound name
2-(trifluoromethylsulfonyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

241.9683 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.97558 141.7
[M+Na]+ 264.95752 151.8
[M-H]- 240.96102 141.8
[M+NH4]+ 260.00212 159.8
[M+K]+ 280.93146 147.1
[M+H-H2O]+ 224.96556 133.9
[M+HCOO]- 286.96650 150.5
[M+CH3COO]- 300.98215 185.8
[M+Na-2H]- 262.94297 144.4
[M]+ 241.96775 141.0
[M]- 241.96885 141.0
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

patents stripe