CID 12705765

2-trifluoromethanesulfonylbenzoic acid

Structural Information

Molecular Formula
C8H5F3O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H5F3O4S/c9-8(10,11)16(14,15)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey
ABBAPQUJOVTVPJ-UHFFFAOYSA-N
Compound name
2-(trifluoromethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

253.98607 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.99335 155.4
[M+Na]+ 276.97529 162.3
[M+NH4]+ 272.01989 159.0
[M+K]+ 292.94923 158.1
[M-H]- 252.97879 149.6
[M+Na-2H]- 274.96074 157.1
[M]+ 253.98552 154.7
[M]- 253.98662 154.7
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