CID 44146805

94022-05-6

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CC(C)(C)C1CCC2(CC1)OCCCCO2

InChI

InChI=1S/C14H26O2/c1-13(2,3)12-6-8-14(9-7-12)15-10-4-5-11-16-14/h12H,4-11H2,1-3H3

InChIKey

OLMWBJRNJLFQDE-UHFFFAOYSA-N

Compound name

3-tert-butyl-7,12-dioxaspiro[5.6]dodecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.19328 Da
Monoisotopic Mass: 3.6
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	148.6
[M+Na]+	249.182498	149.6
[M-H]-	225.186004	154.7
[M+NH4]+	244.227103	164.7
[M+K]+	265.156438	153.7
[M+H-H2O]+	209.190540	143.5
[M+HCOO]-	271.191481	160.9
[M+CH3COO]-	285.207131	189.4
[M+Na-2H]-	247.167946	154.6
[M]+	226.19273142	140.7
[M]-	226.19382858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.