CID 8049

Diethyl sebacate

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CCOC(=O)CCCCCCCCC(=O)OCC

InChI

InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3

InChIKey

ONKUXPIBXRRIDU-UHFFFAOYSA-N

Compound name

diethyl decanedioate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 23
References: 15609
Patents: 258.1831 Da
Monoisotopic Mass: 3.5
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]+	259.19038	164.2
[M+Na]+	281.17232	171.7
[M+NH4]+	276.21692	169.2
[M+K]+	297.14626	166.4
[M-H]-	257.17582	161.5
[M+Na-2H]-	279.15777	164.4
[M]+	258.18255	164.0
[M]-	258.18365	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe