CID 54727587

6-isobutyl-4-hydroxy-2-pyrone

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CC(C)CC1=CC(=CC(=O)O1)O

InChI

InChI=1S/C9H12O3/c1-6(2)3-8-4-7(10)5-9(11)12-8/h4-6,10H,3H2,1-2H3

InChIKey

DFYHDDCNKMPXMX-UHFFFAOYSA-N

Compound name

4-hydroxy-6-(2-methylpropyl)pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 168.07864 Da
Monoisotopic Mass: 1.7
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]+	169.08592	133.0
[M+Na]+	191.06786	145.9
[M+NH4]+	186.11246	140.7
[M+K]+	207.04180	141.1
[M-H]-	167.07136	135.3
[M+Na-2H]-	189.05331	138.5
[M]+	168.07809	135.4
[M]-	168.07919	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe