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]+ 235.007096 141.6
[M+Na]+ 256.989038 151.3
[M-H]- 232.992544 142.3
[M+NH4]+ 252.033643 158.7
[M+K]+ 272.962978 148.2
[M+H-H2O]+ 216.997080 135.9
[M+HCOO]- 278.998021 156.0
[M+CH3COO]- 293.013671 182.5
[M+Na-2H]- 254.974486 143.6
[M]+ 233.99927142 143.5
[M]- 234.00036858 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.