CID 8369

Maltol

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

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

InChI

InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

InChIKey

XPCTZQVDEJYUGT-UHFFFAOYSA-N

Compound name

3-hydroxy-2-methylpyran-4-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 465
References: 34015
Patents: 126.03169 Da
Monoisotopic Mass: 0.4
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]+	127.03897	119.0
[M+Na]+	149.02091	132.9
[M+NH4]+	144.06551	127.4
[M+K]+	164.99485	128.1
[M-H]-	125.02441	121.8
[M+Na-2H]-	147.00636	125.7
[M]+	126.03114	121.7
[M]-	126.03224	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe