CID 712217

3-(4-fluorobenzenesulfonyl)propanoic acid

Structural Information

Molecular Formula
C9H9FO4S
SMILES
C1=CC(=CC=C1F)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C9H9FO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
AUOJGJQMJQUYSP-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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

No literature data available for this compound.

Patent stripe

patents stripe