CID 62900

Whiskey lactone

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCCC1C(CC(=O)O1)C

InChI

InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3

InChIKey

WNVCMFHPRIBNCW-UHFFFAOYSA-N

Compound name

5-butyl-4-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 9
References: 2420
Patents: 156.11504 Da
Monoisotopic Mass: 2.5
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]+	157.12232	133.8
[M+Na]+	179.10426	141.3
[M-H]-	155.10776	137.9
[M+NH4]+	174.14886	155.8
[M+K]+	195.07820	141.3
[M+H-H2O]+	139.11230	129.3
[M+HCOO]-	201.11324	155.9
[M+CH3COO]-	215.12889	177.5
[M+Na-2H]-	177.08971	137.6
[M]+	156.11449	135.1
[M]-	156.11559	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe