CID 15016

9-oxodecanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(=O)CCCCCCCC(=O)O

InChI

InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H2,1H3,(H,12,13)

InChIKey

BYFKKNYEIXWOQO-UHFFFAOYSA-N

Compound name

9-oxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 186.1256 Da
Monoisotopic Mass: 1.7
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	144.6
[M+Na]+	209.114818	149.8
[M-H]-	185.118324	142.9
[M+NH4]+	204.159423	163.6
[M+K]+	225.088758	148.7
[M+H-H2O]+	169.122860	139.5
[M+HCOO]-	231.123801	164.7
[M+CH3COO]-	245.139451	182.4
[M+Na-2H]-	207.100266	146.5
[M]+	186.12505142	147.1
[M]-	186.12614858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe