CID 74732

Methyl 9-oxononanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

COC(=O)CCCCCCCC=O

InChI

InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3

InChIKey

JMLYDLZRFNYHHO-UHFFFAOYSA-N

Compound name

methyl 9-oxononanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 230
Patents: 186.1256 Da
Monoisotopic Mass: 2.3
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]+	187.132876	143.6
[M+Na]+	209.114818	149.6
[M-H]-	185.118324	143.3
[M+NH4]+	204.159423	163.5
[M+K]+	225.088758	149.0
[M+H-H2O]+	169.122860	138.3
[M+HCOO]-	231.123801	166.3
[M+CH3COO]-	245.139451	183.6
[M+Na-2H]-	207.100266	147.4
[M]+	186.12505142	148.7
[M]-	186.12614858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe