CID 122130944

3-[4-(fluorosulfonyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C9H9FO4S
SMILES
C1=CC(=CC=C1CCC(=O)O)S(=O)(=O)F
InChI
InChI=1S/C9H9FO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
YRHOCAXPYRDPPX-UHFFFAOYSA-N
Compound name
3-(4-fluorosulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

232.02055 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe