CID 16070661

Dtxsid90725093

Structural Information

Molecular Formula

C₆H₈O₈

SMILES

C(C(=O)O)C(CC(=O)OO)(C(=O)O)O

InChI

InChI=1S/C6H8O8/c7-3(8)1-6(12,5(10)11)2-4(9)14-13/h12-13H,1-2H2,(H,7,8)(H,10,11)

InChIKey

LRDUPNFEHGGCHQ-UHFFFAOYSA-N

Compound name

2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 617
Patents: 208.02191 Da
Monoisotopic Mass: -1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.029186	137.3
[M+Na]+	231.011128	142.8
[M-H]-	207.014634	132.1
[M+NH4]+	226.055733	152.6
[M+K]+	246.985068	143.3
[M+H-H2O]+	191.019170	133.1
[M+HCOO]-	253.020111	152.9
[M+CH3COO]-	267.035761	173.8
[M+Na-2H]-	228.996576	140.0
[M]+	208.02136142	137.9
[M]-	208.02245858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe