CID 64174371

1,8-dioxaspiro[5.5]undecan-4-one

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

C1CC2(CC(=O)CCO2)COC1

InChI

InChI=1S/C9H14O3/c10-8-2-5-12-9(6-8)3-1-4-11-7-9/h1-7H2

InChIKey

ZXMYNJOCMOPTBF-UHFFFAOYSA-N

Compound name

1,8-dioxaspiro[5.5]undecan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.0943 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]+	171.10158	134.6
[M+Na]+	193.08352	139.1
[M-H]-	169.08702	140.5
[M+NH4]+	188.12812	154.0
[M+K]+	209.05746	140.8
[M+H-H2O]+	153.09156	128.9
[M+HCOO]-	215.09250	150.9
[M+CH3COO]-	229.10815	174.5
[M+Na-2H]-	191.06897	142.9
[M]+	170.09375	129.3
[M]-	170.09485	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.