CID 110974

Methyl 3-hydroxyoctanoate

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCCCCC(CC(=O)OC)O

InChI

InChI=1S/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3

InChIKey

FHWBTAQRRDZDIY-UHFFFAOYSA-N

Compound name

methyl 3-hydroxyoctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 93
Patents: 174.1256 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]+	175.132876	141.8
[M+Na]+	197.114818	147.3
[M-H]-	173.118324	140.3
[M+NH4]+	192.159423	161.5
[M+K]+	213.088758	147.1
[M+H-H2O]+	157.122860	136.9
[M+HCOO]-	219.123801	162.1
[M+CH3COO]-	233.139451	179.6
[M+Na-2H]-	195.100266	144.2
[M]+	174.12505142	144.6
[M]-	174.12614858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe