CID 599

2-hydroxy-4-oxopentanedioic acid

Structural Information

Molecular Formula
C5H6O6
SMILES
C(C(C(=O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)
InChIKey
WXSKVKPSMAHCSG-UHFFFAOYSA-N
Compound name
2-hydroxy-4-oxopentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

618
Patents

162.01643 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.02371 128.8
[M+Na]+ 185.00565 134.8
[M-H]- 161.00915 125.1
[M+NH4]+ 180.05025 146.7
[M+K]+ 200.97959 135.2
[M+H-H2O]+ 145.01369 124.5
[M+HCOO]- 207.01463 146.4
[M+CH3COO]- 221.03028 169.8
[M+Na-2H]- 182.99110 129.9
[M]+ 162.01588 127.9
[M]- 162.01698 127.9
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