CID 117339855

3-fluoro-2-hydroxy-4-methanesulfonylbenzoic acid

Structural Information

Molecular Formula
C8H7FO5S
SMILES
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)O)O)F
InChI
InChI=1S/C8H7FO5S/c1-15(13,14)5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,1H3,(H,11,12)
InChIKey
IMBXWCGLCVSFPG-UHFFFAOYSA-N
Compound name
3-fluoro-2-hydroxy-4-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.99982 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.00710 141.6
[M+Na]+ 256.98904 151.3
[M-H]- 232.99254 142.3
[M+NH4]+ 252.03364 158.7
[M+K]+ 272.96298 148.2
[M+H-H2O]+ 216.99708 135.9
[M+HCOO]- 278.99802 156.0
[M+CH3COO]- 293.01367 182.5
[M+Na-2H]- 254.97449 143.6
[M]+ 233.99927 143.5
[M]- 234.00037 143.5
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

No patent data available for this compound.