CID 11788282

1,5-dioxaspiro[2.4]heptan-4-one

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

C1COC(=O)C12CO2

InChI

InChI=1S/C5H6O3/c6-4-5(3-8-5)1-2-7-4/h1-3H2

InChIKey

NEQGXDSEGXGESP-UHFFFAOYSA-N

Compound name

1,6-dioxaspiro[2.4]heptan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 114.03169 Da
Monoisotopic Mass: -0.2
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]+	115.03897	119.0
[M+Na]+	137.02091	129.6
[M-H]-	113.02441	127.3
[M+NH4]+	132.06551	138.0
[M+K]+	152.99485	131.6
[M+H-H2O]+	97.028950	114.9
[M+HCOO]-	159.02989	140.8
[M+CH3COO]-	173.04554	167.9
[M+Na-2H]-	135.00636	128.9
[M]+	114.03114	122.5
[M]-	114.03224	122.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe