CID 86033124

Cyclic-2,3-o-oxalyl-l-threonate

Structural Information

Molecular Formula
C6H6O7
SMILES
C(C1C(OC(=O)C(=O)O1)C(=O)O)O
InChI
InChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)
InChIKey
NKBSFRFTBUHMJF-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

0
Patents

190.01135 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.018626 131.6
[M+Na]+ 213.000568 139.4
[M-H]- 189.004074 134.3
[M+NH4]+ 208.045173 147.1
[M+K]+ 228.974508 141.2
[M+H-H2O]+ 173.008610 126.7
[M+HCOO]- 235.009551 149.0
[M+CH3COO]- 249.025201 175.8
[M+Na-2H]- 210.986016 136.7
[M]+ 190.01080142 132.5
[M]- 190.01189858 132.5
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.