CID 18698

Delta-nonalactone

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCCC1CCCC(=O)O1

InChI

InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3

InChIKey

PXRBWNLUQYZAAX-UHFFFAOYSA-N

Compound name

6-butyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 3291
Patents: 156.11504 Da
Monoisotopic Mass: 2.4
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]+	157.12232	134.3
[M+Na]+	179.10426	145.4
[M+NH4]+	174.14886	142.9
[M+K]+	195.07820	139.4
[M-H]-	155.10776	137.4
[M+Na-2H]-	177.08971	138.7
[M]+	156.11449	136.6
[M]-	156.11559	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe