CID 222020

4-(trifluoromethylsulfonamido)benzoic acid

Structural Information

Molecular Formula
C8H6F3NO4S
SMILES
C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO4S/c9-8(10,11)17(15,16)12-6-3-1-5(2-4-6)7(13)14/h1-4,12H,(H,13,14)
InChIKey
KSDPKHIFHRHXGJ-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

268.99695 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.00423 148.5
[M+Na]+ 291.98617 156.7
[M-H]- 267.98967 147.2
[M+NH4]+ 287.03077 164.0
[M+K]+ 307.96011 153.3
[M+H-H2O]+ 251.99421 140.4
[M+HCOO]- 313.99515 161.6
[M+CH3COO]- 328.01080 190.5
[M+Na-2H]- 289.97162 152.5
[M]+ 268.99640 146.2
[M]- 268.99750 146.2
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