CID 12705763

2-trifluoromethanesulfinylbenzoic acid

Structural Information

Molecular Formula
C8H5F3O3S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)C(F)(F)F
InChI
InChI=1S/C8H5F3O3S/c9-8(10,11)15(14)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey
MTEJDYCESKKPRC-UHFFFAOYSA-N
Compound name
2-(trifluoromethylsulfinyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.99115 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.99843 150.7
[M+Na]+ 260.98037 158.0
[M+NH4]+ 256.02497 155.2
[M+K]+ 276.95431 153.2
[M-H]- 236.98387 146.0
[M+Na-2H]- 258.96582 152.7
[M]+ 237.99060 150.4
[M]- 237.99170 150.4
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.