CID 54592816

5-methanesulfonylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C6H6O5S
SMILES
CS(=O)(=O)C1=CC=C(O1)C(=O)O
InChI
InChI=1S/C6H6O5S/c1-12(9,10)5-3-2-4(11-5)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
ZREDSSGHFVMCQP-UHFFFAOYSA-N
Compound name
5-methylsulfonylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

189.99359 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00087 134.2
[M+Na]+ 212.98281 144.0
[M-H]- 188.98631 138.3
[M+NH4]+ 208.02741 154.1
[M+K]+ 228.95675 143.7
[M+H-H2O]+ 172.99085 130.2
[M+HCOO]- 234.99179 152.0
[M+CH3COO]- 249.00744 173.7
[M+Na-2H]- 210.96826 138.2
[M]+ 189.99304 139.0
[M]- 189.99414 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

patents stripe