CID 69541

1,4-dioxaspiro[4.11]hexadecane

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

C1CCCCCC2(CCCCC1)OCCO2

InChI

InChI=1S/C14H26O2/c1-2-4-6-8-10-14(15-12-13-16-14)11-9-7-5-3-1/h1-13H2

InChIKey

BMFLFTKDKRUVMF-UHFFFAOYSA-N

Compound name

1,4-dioxaspiro[4.11]hexadecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.19328 Da
Monoisotopic Mass: 4.7
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]+	227.200556	152.4
[M+Na]+	249.182498	153.4
[M-H]-	225.186004	155.1
[M+NH4]+	244.227103	168.2
[M+K]+	265.156438	155.3
[M+H-H2O]+	209.190540	149.9
[M+HCOO]-	271.191481	166.1
[M+CH3COO]-	285.207131	161.8
[M+Na-2H]-	247.167946	155.2
[M]+	226.19273142	141.5
[M]-	226.19382858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.