CID 16301

Diethyl suberate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCOC(=O)CCCCCCC(=O)OCC

InChI

InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3

InChIKey

PEUGOJXLBSIJQS-UHFFFAOYSA-N

Compound name

diethyl octanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4594
Patents: 230.15181 Da
Monoisotopic Mass: 2.4
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]+	231.15909	155.5
[M+Na]+	253.14103	163.4
[M+NH4]+	248.18563	160.8
[M+K]+	269.11497	158.6
[M-H]-	229.14453	152.9
[M+Na-2H]-	251.12648	156.3
[M]+	230.15126	155.4
[M]-	230.15236	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe