CID 19757977

2-trifluoromethanesulfonamidobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

268.99695 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe