CID 9543220

4-sulfomuconolactone

Structural Information

Molecular Formula
C6H6O7S
SMILES
C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)
InChIKey
WEEOYKXHMIPYQX-UHFFFAOYSA-N
Compound name
2-(5-oxo-2-sulfofuran-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

221.98343 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99071 143.5
[M+Na]+ 244.97265 150.0
[M+NH4]+ 240.01725 149.0
[M+K]+ 260.94659 148.0
[M-H]- 220.97615 140.6
[M+Na-2H]- 242.95810 145.1
[M]+ 221.98288 143.6
[M]- 221.98398 143.6
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