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

54
Patents

232.02055 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02783 143.4
[M+Na]+ 255.00977 152.6
[M-H]- 231.01327 145.1
[M+NH4]+ 250.05437 161.2
[M+K]+ 270.98371 149.5
[M+H-H2O]+ 215.01781 137.4
[M+HCOO]- 277.01875 158.9
[M+CH3COO]- 291.03440 184.4
[M+Na-2H]- 252.99522 145.8
[M]+ 232.02000 145.7
[M]- 232.02110 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