CID 75704

9-oxononanoate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

C(CCCC=O)CCCC(=O)O

InChI

InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)

InChIKey

WLGDDELKYAWBBL-UHFFFAOYSA-N

Compound name

9-oxononanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 401
Patents: 172.10994 Da
Monoisotopic Mass: 1.5
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	139.7
[M+Na]+	195.09916	148.5
[M+NH4]+	190.14376	145.9
[M+K]+	211.07310	143.3
[M-H]-	171.10266	137.4
[M+Na-2H]-	193.08461	141.5
[M]+	172.10939	139.9
[M]-	172.11049	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe