CID 15584698

3-(trifluoromethylsulphonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79
Patents

253.98607 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe