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
3
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]+ 222.990706 139.1
[M+Na]+ 244.972648 147.8
[M-H]- 220.976154 141.2
[M+NH4]+ 240.017253 158.4
[M+K]+ 260.946588 147.6
[M+H-H2O]+ 204.980690 136.3
[M+HCOO]- 266.981631 154.4
[M+CH3COO]- 280.997281 174.9
[M+Na-2H]- 242.958096 144.3
[M]+ 221.98288142 143.3
[M]- 221.98397858 143.3
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