CID 9869622

1968-51-0

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C1=COC(=C(C1=O)O)CO

InChI

InChI=1S/C6H6O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,7,9H,3H2

InChIKey

MOHHRUXIPJXZBS-UHFFFAOYSA-N

Compound name

3-hydroxy-2-(hydroxymethyl)pyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 142.02661 Da
Monoisotopic Mass: -0.3
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]+	143.03389	122.9
[M+Na]+	165.01583	135.7
[M+NH4]+	160.06043	130.3
[M+K]+	180.98977	131.7
[M-H]-	141.01933	124.5
[M+Na-2H]-	163.00128	128.5
[M]+	142.02606	125.0
[M]-	142.02716	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe