CID 128125

(4-fluoro-benzenesulfonyl)-acetic acid

Structural Information

Molecular Formula
C8H7FO4S
SMILES
C1=CC(=CC=C1F)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C8H7FO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
CMEDGBAZGURHOI-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

218.00491 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.01219 144.1
[M+Na]+ 240.99413 153.8
[M+NH4]+ 236.03873 150.0
[M+K]+ 256.96807 148.3
[M-H]- 216.99763 141.9
[M+Na-2H]- 238.97958 147.8
[M]+ 218.00436 145.0
[M]- 218.00546 145.0
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

patents stripe