CID 120048

Maltol acetate

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

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

InChI

InChI=1S/C8H8O4/c1-5-8(12-6(2)9)7(10)3-4-11-5/h3-4H,1-2H3

InChIKey

NRQULFRLDJKNGP-UHFFFAOYSA-N

Compound name

(2-methyl-4-oxopyran-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 168.04225 Da
Monoisotopic Mass: 0.5
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]+	169.04953	128.1
[M+Na]+	191.03147	138.2
[M-H]-	167.03497	133.5
[M+NH4]+	186.07607	147.8
[M+K]+	207.00541	139.0
[M+H-H2O]+	151.03951	122.8
[M+HCOO]-	213.04045	152.5
[M+CH3COO]-	227.05610	177.3
[M+Na-2H]-	189.01692	135.4
[M]+	168.04170	132.8
[M]-	168.04280	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe