CID 78069027

3-oxoisoapionate

Structural Information

Molecular Formula
C5H8O6
SMILES
C(C(=O)C(CO)(C(=O)O)O)O
InChI
InChI=1S/C5H8O6/c6-1-3(8)5(11,2-7)4(9)10/h6-7,11H,1-2H2,(H,9,10)
InChIKey
HBARXKFONQENLN-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-2-(hydroxymethyl)-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

164.03209 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03937 131.3
[M+Na]+ 187.02131 137.0
[M+NH4]+ 182.06591 134.8
[M+K]+ 202.99525 137.5
[M-H]- 163.02481 125.0
[M+Na-2H]- 185.00676 130.3
[M]+ 164.03154 129.5
[M]- 164.03264 129.5
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.