CID 67950949

3-oxaspiro[5.5]undecan-7-one

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C1CCC2(CCOCC2)C(=O)C1

InChI

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

InChIKey

ZSACKQJKNDFANK-UHFFFAOYSA-N

Compound name

3-oxaspiro[5.5]undecan-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 168.11504 Da
Monoisotopic Mass: 1.1
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]+	169.122316	136.5
[M+Na]+	191.104258	140.5
[M-H]-	167.107764	141.6
[M+NH4]+	186.148863	157.3
[M+K]+	207.078198	140.4
[M+H-H2O]+	151.112300	130.6
[M+HCOO]-	213.113241	153.2
[M+CH3COO]-	227.128891	175.2
[M+Na-2H]-	189.089706	143.2
[M]+	168.11449142	129.3
[M]-	168.11558858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe