CID 7829

Dimethyl sebacate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

COC(=O)CCCCCCCCC(=O)OC

InChI

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

InChIKey

ALOUNLDAKADEEB-UHFFFAOYSA-N

Compound name

dimethyl decanedioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 10371
Patents: 230.15181 Da
Monoisotopic Mass: 3.0
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	156.2
[M+Na]+	253.14103	161.1
[M-H]-	229.14453	155.6
[M+NH4]+	248.18563	174.3
[M+K]+	269.11497	161.0
[M+H-H2O]+	213.14907	150.4
[M+HCOO]-	275.15001	177.5
[M+CH3COO]-	289.16566	191.7
[M+Na-2H]-	251.12648	157.7
[M]+	230.15126	162.8
[M]-	230.15236	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe