CID 8091

Methyl octanoate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCCCCC(=O)OC

InChI

InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

InChIKey

JGHZJRVDZXSNKQ-UHFFFAOYSA-N

Compound name

methyl octanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 18
References: 11899
Patents: 158.13068 Da
Monoisotopic Mass: 3.6
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]+	159.13796	137.1
[M+Na]+	181.11990	146.9
[M+NH4]+	176.16450	144.5
[M+K]+	197.09384	140.9
[M-H]-	157.12340	136.2
[M+Na-2H]-	179.10535	140.1
[M]+	158.13013	138.0
[M]-	158.13123	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe