CID 126971677

1,8-dioxaspiro[4.5]decan-3-one

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

C1COCCC12CC(=O)CO2

InChI

InChI=1S/C8H12O3/c9-7-5-8(11-6-7)1-3-10-4-2-8/h1-6H2

InChIKey

PYZPQPCULQIHCK-UHFFFAOYSA-N

Compound name

1,8-dioxaspiro[4.5]decan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.07864 Da
Monoisotopic Mass: -0.1
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]+	157.08592	130.1
[M+Na]+	179.06786	136.0
[M-H]-	155.07136	136.4
[M+NH4]+	174.11246	152.0
[M+K]+	195.04180	137.5
[M+H-H2O]+	139.07590	125.5
[M+HCOO]-	201.07684	148.9
[M+CH3COO]-	215.09249	171.0
[M+Na-2H]-	177.05331	137.5
[M]+	156.07809	126.5
[M]-	156.07919	126.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.