CID 3032487

5578-82-5

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

C1CCCCC(=O)OCCOC(=O)CCC1

InChI

InChI=1S/C12H20O4/c13-11-7-5-3-1-2-4-6-8-12(14)16-10-9-15-11/h1-10H2

InChIKey

XFQHIELVPOKJIM-UHFFFAOYSA-N

Compound name

1,4-dioxacyclotetradecane-5,14-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1174
Patents: 228.13615 Da
Monoisotopic Mass: 2.5
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]+	229.143426	149.0
[M+Na]+	251.125368	152.1
[M-H]-	227.128874	151.1
[M+NH4]+	246.169973	160.9
[M+K]+	267.099308	154.3
[M+H-H2O]+	211.133410	146.6
[M+HCOO]-	273.134351	164.1
[M+CH3COO]-	287.150001	179.5
[M+Na-2H]-	249.110816	152.3
[M]+	228.13560142	141.0
[M]-	228.13669858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe