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

2
Annotation Hits: 0
References: 1266
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	152.1
[M+Na]+	239.12537	156.9
[M-H]-	215.12887	150.2
[M+NH4]+	234.16997	169.9
[M+K]+	255.09931	156.1
[M+H-H2O]+	199.13341	146.6
[M+HCOO]-	261.13435	172.1
[M+CH3COO]-	275.15000	186.7
[M+Na-2H]-	237.11082	153.5
[M]+	216.13560	156.4
[M]-	216.13670	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe