CID 69660

Ethyl hydrogen sebacate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCOC(=O)CCCCCCCCC(=O)O

InChI

InChI=1S/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)

InChIKey

DLZCDMPHHUODDO-UHFFFAOYSA-N

Compound name

10-ethoxy-10-oxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2226
Patents: 230.15181 Da
Monoisotopic Mass: 2.8
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	156.7
[M+Na]+	253.14103	161.1
[M-H]-	229.14453	154.6
[M+NH4]+	248.18563	173.9
[M+K]+	269.11497	160.0
[M+H-H2O]+	213.14907	151.0
[M+HCOO]-	275.15001	176.4
[M+CH3COO]-	289.16566	189.7
[M+Na-2H]-	251.12648	157.6
[M]+	230.15126	161.4
[M]-	230.15236	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe