CID 21533

5421-06-7

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCC1C(COC(O1)C2=CC=CO2)CC

InChI

InChI=1S/C13H20O3/c1-3-6-11-10(4-2)9-15-13(16-11)12-7-5-8-14-12/h5,7-8,10-11,13H,3-4,6,9H2,1-2H3

InChIKey

OUGLWZHYCRWZCQ-UHFFFAOYSA-N

Compound name

5-ethyl-2-(furan-2-yl)-4-propyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 21
Patents: 224.14125 Da
Monoisotopic Mass: 2.9
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]+	225.14853	150.9
[M+Na]+	247.13047	162.8
[M+NH4]+	242.17507	159.2
[M+K]+	263.10441	159.1
[M-H]-	223.13397	158.1
[M+Na-2H]-	245.11592	155.0
[M]+	224.14070	154.7
[M]-	224.14180	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe