CID 83670200

5-methanesulfonylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C6H6O5S
SMILES
CS(=O)(=O)C1=CC(=CO1)C(=O)O
InChI
InChI=1S/C6H6O5S/c1-12(9,10)5-2-4(3-11-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
SLNQKUYTZDEGHA-UHFFFAOYSA-N
Compound name
5-methylsulfonylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.99359 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.000866 134.2
[M+Na]+ 212.982808 144.0
[M-H]- 188.986314 138.3
[M+NH4]+ 208.027413 154.1
[M+K]+ 228.956748 143.7
[M+H-H2O]+ 172.990850 130.2
[M+HCOO]- 234.991791 152.0
[M+CH3COO]- 249.007441 173.7
[M+Na-2H]- 210.968256 138.2
[M]+ 189.99304142 139.0
[M]- 189.99413858 139.0
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.