CID 21100299

5-(ethanesulfonyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C9H9FO4S
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O
InChI
InChI=1S/C9H9FO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
PEGYNVXLVMKJDU-UHFFFAOYSA-N
Compound name
5-ethylsulfonyl-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

232.02055 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.027826 143.4
[M+Na]+ 255.009768 152.6
[M-H]- 231.013274 145.1
[M+NH4]+ 250.054373 161.2
[M+K]+ 270.983708 149.5
[M+H-H2O]+ 215.017810 137.4
[M+HCOO]- 277.018751 158.9
[M+CH3COO]- 291.034401 184.4
[M+Na-2H]- 252.995216 145.8
[M]+ 232.02000142 145.7
[M]- 232.02109858 145.7
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