CID 108803

2-(1-ethylpropyl)-5,5-dimethyl-1,3-dioxane

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCC(CC)C1OCC(CO1)(C)C

InChI

InChI=1S/C11H22O2/c1-5-9(6-2)10-12-7-11(3,4)8-13-10/h9-10H,5-8H2,1-4H3

InChIKey

JMPWPSASOPWBJF-UHFFFAOYSA-N

Compound name

5,5-dimethyl-2-pentan-3-yl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 186.16199 Da
Monoisotopic Mass: 3.1
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]+	187.169266	144.1
[M+Na]+	209.151208	149.3
[M-H]-	185.154714	148.4
[M+NH4]+	204.195813	163.5
[M+K]+	225.125148	151.3
[M+H-H2O]+	169.159250	139.3
[M+HCOO]-	231.160191	161.3
[M+CH3COO]-	245.175841	184.2
[M+Na-2H]-	207.136656	149.6
[M]+	186.16144142	144.6
[M]-	186.16253858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe