CID 4992775

610259-77-3

Structural Information

Molecular Formula
C9H8F3NO4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKey
HWLSXRKETRVKLM-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

283.0126 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.01988 153.0
[M+Na]+ 306.00182 160.8
[M-H]- 282.00532 151.5
[M+NH4]+ 301.04642 167.9
[M+K]+ 321.97576 157.1
[M+H-H2O]+ 266.00986 144.7
[M+HCOO]- 328.01080 165.8
[M+CH3COO]- 342.02645 193.5
[M+Na-2H]- 303.98727 156.6
[M]+ 283.01205 151.0
[M]- 283.01315 151.0
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

No patent data available for this compound.