CID 11447598

222639-41-0

Structural Information

Molecular Formula
C9H9FO4S
SMILES
C1=CC(=CC=C1CS(=O)(=O)CC(=O)O)F
InChI
InChI=1S/C9H9FO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
STQLDAZMDJUSKV-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methylsulfonyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

232.02055 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.027826 144.4
[M+Na]+ 255.009768 152.8
[M-H]- 231.013274 145.8
[M+NH4]+ 250.054373 161.9
[M+K]+ 270.983708 149.6
[M+H-H2O]+ 215.017810 138.1
[M+HCOO]- 277.018751 159.9
[M+CH3COO]- 291.034401 183.2
[M+Na-2H]- 252.995216 147.4
[M]+ 232.02000142 146.3
[M]- 232.02109858 146.3
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