CID 5282982

3-oxodecanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCCCCCCC(=O)CC(=O)O

InChI

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

InChIKey

YXTHWTPUTHTODU-UHFFFAOYSA-N

Compound name

3-oxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 210
Patents: 186.1256 Da
Monoisotopic Mass: 2.6
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]+	187.13288	144.6
[M+Na]+	209.11482	149.8
[M-H]-	185.11832	142.9
[M+NH4]+	204.15942	163.6
[M+K]+	225.08876	148.7
[M+H-H2O]+	169.12286	139.5
[M+HCOO]-	231.12380	164.7
[M+CH3COO]-	245.13945	182.4
[M+Na-2H]-	207.10027	146.5
[M]+	186.12505	147.1
[M]-	186.12615	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe