CID 31465

5-hexyl-2-methyl-1,3-dioxane

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCCC1COC(OC1)C

InChI

InChI=1S/C11H22O2/c1-3-4-5-6-7-11-8-12-10(2)13-9-11/h10-11H,3-9H2,1-2H3

InChIKey

MKNCTCDWCSUWIM-UHFFFAOYSA-N

Compound name

5-hexyl-2-methyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.16199 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]+	187.169266	145.7
[M+Na]+	209.151208	150.2
[M-H]-	185.154714	149.4
[M+NH4]+	204.195813	163.0
[M+K]+	225.125148	151.4
[M+H-H2O]+	169.159250	139.8
[M+HCOO]-	231.160191	163.8
[M+CH3COO]-	245.175841	183.7
[M+Na-2H]-	207.136656	151.1
[M]+	186.16144142	146.5
[M]-	186.16253858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe