CID 54721834

Brn 1285295

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCCCCC(=O)C1=C(C=C(OC1=O)C)O

InChI

InChI=1S/C12H16O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h7,14H,3-6H2,1-2H3

InChIKey

ADCLDRLWUWHAKC-UHFFFAOYSA-N

Compound name

3-hexanoyl-4-hydroxy-6-methylpyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 13
Patents: 224.10486 Da
Monoisotopic Mass: 2.9
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]+	225.11214	147.3
[M+Na]+	247.09408	156.0
[M-H]-	223.09758	150.8
[M+NH4]+	242.13868	164.2
[M+K]+	263.06802	154.9
[M+H-H2O]+	207.10212	141.5
[M+HCOO]-	269.10306	168.7
[M+CH3COO]-	283.11871	188.8
[M+Na-2H]-	245.07953	151.2
[M]+	224.10431	152.0
[M]-	224.10541	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe