CID 22412

3-oxaspiro[5.5]undecan-2-one

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C1CCC2(CC1)CCOC(=O)C2

InChI

InChI=1S/C10H16O2/c11-9-8-10(6-7-12-9)4-2-1-3-5-10/h1-8H2

InChIKey

PBCKZQMQHOUENP-UHFFFAOYSA-N

Compound name

3-oxaspiro[5.5]undecan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 168.11504 Da
Monoisotopic Mass: 2.8
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]+	169.12232	138.7
[M+Na]+	191.10426	149.6
[M+NH4]+	186.14886	149.7
[M+K]+	207.07820	141.3
[M-H]-	167.10776	143.4
[M+Na-2H]-	189.08971	145.3
[M]+	168.11449	141.6
[M]-	168.11559	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe