CID 519186

Methyl 4-methyloctanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCC(C)CCC(=O)OC

InChI

InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3

InChIKey

MGQFXJXUQLOUMY-UHFFFAOYSA-N

Compound name

methyl 4-methyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 172.14633 Da
Monoisotopic Mass: 3.4
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]+	173.15361	142.7
[M+Na]+	195.13555	148.2
[M-H]-	171.13905	142.5
[M+NH4]+	190.18015	163.3
[M+K]+	211.10949	148.3
[M+H-H2O]+	155.14359	137.7
[M+HCOO]-	217.14453	164.0
[M+CH3COO]-	231.16018	183.4
[M+Na-2H]-	193.12100	145.2
[M]+	172.14578	146.4
[M]-	172.14688	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe