CID 69957

Sebacic acid monomethyl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

COC(=O)CCCCCCCCC(=O)O

InChI

InChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)

InChIKey

OSYQOBUUFRGFNG-UHFFFAOYSA-N

Compound name

10-methoxy-10-oxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1084
Patents: 216.13615 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]+	217.14343	151.6
[M+Na]+	239.12537	159.1
[M+NH4]+	234.16997	156.6
[M+K]+	255.09931	154.8
[M-H]-	215.12887	148.4
[M+Na-2H]-	237.11082	151.9
[M]+	216.13560	151.2
[M]-	216.13670	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe