CID 535040

Methyl 8-oxooctanoate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

COC(=O)CCCCCCC=O

InChI

InChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h8H,2-7H2,1H3

InChIKey

HVAXGLYKECRETN-UHFFFAOYSA-N

Compound name

methyl 8-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 127
Patents: 172.10994 Da
Monoisotopic Mass: 1.8
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]+	173.117216	138.9
[M+Na]+	195.099158	145.3
[M-H]-	171.102664	138.8
[M+NH4]+	190.143763	159.4
[M+K]+	211.073098	145.0
[M+H-H2O]+	155.107200	133.9
[M+HCOO]-	217.108141	161.9
[M+CH3COO]-	231.123791	180.5
[M+Na-2H]-	193.084606	143.3
[M]+	172.10939142	143.7
[M]-	172.11048858	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe