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

16
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 144.5
[M+Na]+ 276.97529 153.8
[M-H]- 252.97879 143.5
[M+NH4]+ 272.01989 161.1
[M+K]+ 292.94923 150.5
[M+H-H2O]+ 236.98333 137.0
[M+HCOO]- 298.98427 156.8
[M+CH3COO]- 312.99992 185.5
[M+Na-2H]- 274.96074 148.0
[M]+ 253.98552 143.1
[M]- 253.98662 143.1
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