CID 70627

5-hydroxymaltol

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

CC1=C(C(=O)C(=CO1)O)O

InChI

InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3

InChIKey

SSSNQLHKSUJJTE-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-2-methylpyran-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 151
Patents: 142.02661 Da
Monoisotopic Mass: 0.2
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	121.2
[M+Na]+	165.01583	132.0
[M-H]-	141.01933	124.3
[M+NH4]+	160.06043	140.9
[M+K]+	180.98977	131.5
[M+H-H2O]+	125.02387	116.7
[M+HCOO]-	187.02481	143.9
[M+CH3COO]-	201.04046	168.0
[M+Na-2H]-	163.00128	129.0
[M]+	142.02606	123.2
[M]-	142.02716	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe