CID 31464

22645-28-9

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCC1COC(OC1)C

InChI

InChI=1S/C8H16O2/c1-3-4-8-5-9-7(2)10-6-8/h7-8H,3-6H2,1-2H3

InChIKey

KUFAMFIGLZITMN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 144.11504 Da
Monoisotopic Mass: 1.9
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]+	145.12232	131.4
[M+Na]+	167.10426	137.2
[M-H]-	143.10776	135.8
[M+NH4]+	162.14886	150.5
[M+K]+	183.07820	139.2
[M+H-H2O]+	127.11230	126.2
[M+HCOO]-	189.11324	150.6
[M+CH3COO]-	203.12889	174.6
[M+Na-2H]-	165.08971	138.6
[M]+	144.11449	131.2
[M]-	144.11559	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe