CID 5312940

3-ketopelargonic acid

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCCCCCC(=O)CC(=O)O

InChI

InChI=1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)

InChIKey

KWMWMKVIKIREFA-UHFFFAOYSA-N

Compound name

3-oxononanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 172.10994 Da
Monoisotopic Mass: 2.1
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]+	173.11722	139.9
[M+Na]+	195.09916	145.6
[M-H]-	171.10266	138.4
[M+NH4]+	190.14376	159.5
[M+K]+	211.07310	144.8
[M+H-H2O]+	155.10720	135.1
[M+HCOO]-	217.10814	160.4
[M+CH3COO]-	231.12379	179.4
[M+Na-2H]-	193.08461	142.4
[M]+	172.10939	142.1
[M]-	172.11049	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe