CID 407377

5-sulfofuran-2-carboxylic acid

Structural Information

Molecular Formula
C5H4O6S
SMILES
C1=C(OC(=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C5H4O6S/c6-5(7)3-1-2-4(11-3)12(8,9)10/h1-2H,(H,6,7)(H,8,9,10)
InChIKey
GZXIBGIUGORTLA-UHFFFAOYSA-N
Compound name
5-sulfofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

191.97285 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98013 133.0
[M+Na]+ 214.96207 142.5
[M-H]- 190.96557 135.7
[M+NH4]+ 210.00667 152.0
[M+K]+ 230.93601 142.0
[M+H-H2O]+ 174.97011 129.1
[M+HCOO]- 236.97105 149.8
[M+CH3COO]- 250.98670 170.5
[M+Na-2H]- 212.94752 137.3
[M]+ 191.97230 137.0
[M]- 191.97340 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe