CID 24702955

4-(2,2,2-trifluoroethanesulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H7F3O4S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)CC(F)(F)F
InChI
InChI=1S/C9H7F3O4S/c10-9(11,12)5-17(15,16)7-3-1-6(2-4-7)8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
OOORQZCICWDOMP-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0017 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.00898 159.4
[M+Na]+ 290.99092 166.1
[M+NH4]+ 286.03552 162.8
[M+K]+ 306.96486 161.7
[M-H]- 266.99442 153.6
[M+Na-2H]- 288.97637 160.8
[M]+ 268.00115 158.7
[M]- 268.00225 158.7
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

No patent data available for this compound.