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

113
Patents

232.02055 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02783 144.4
[M+Na]+ 255.00977 152.8
[M-H]- 231.01327 145.8
[M+NH4]+ 250.05437 161.9
[M+K]+ 270.98371 149.6
[M+H-H2O]+ 215.01781 138.1
[M+HCOO]- 277.01875 159.9
[M+CH3COO]- 291.03440 183.2
[M+Na-2H]- 252.99522 147.4
[M]+ 232.02000 146.3
[M]- 232.02110 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