CID 554055

Methyl 8-hydroxyoctanoate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

COC(=O)CCCCCCCO

InChI

InChI=1S/C9H18O3/c1-12-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3

InChIKey

ADTIBIOIERBRIB-UHFFFAOYSA-N

Compound name

methyl 8-hydroxyoctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 146
Patents: 174.1256 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]+	175.13288	141.4
[M+Na]+	197.11482	147.1
[M-H]-	173.11832	139.8
[M+NH4]+	192.15942	161.2
[M+K]+	213.08876	146.4
[M+H-H2O]+	157.12286	136.4
[M+HCOO]-	219.12380	162.7
[M+CH3COO]-	233.13945	178.7
[M+Na-2H]-	195.10027	145.1
[M]+	174.12505	144.9
[M]-	174.12615	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe