CID 5483640

Ascorbate radical

Structural Information

Molecular Formula

C₆H₇O₆

SMILES

C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O

InChI

InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1

InChIKey

LHFJOBMTAJJOTB-JLAZNSOCSA-N

Compound name

(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 115
References: 0
Patents: 175.02426 Da
Monoisotopic Mass: -1.8
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]+	176.03154	131.6
[M+Na]+	198.01348	139.6
[M-H]-	174.01698	131.2
[M+NH4]+	193.05808	149.6
[M+K]+	213.98742	139.1
[M+H-H2O]+	158.02152	127.6
[M+HCOO]-	220.02246	149.7
[M+CH3COO]-	234.03811	169.1
[M+Na-2H]-	195.99893	134.2
[M]+	175.02371	131.2
[M]-	175.02481	131.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.