CID 86764

Diethyl 2-methylglutarate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

CCOC(=O)CCC(C)C(=O)OCC

InChI

InChI=1S/C10H18O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h8H,4-7H2,1-3H3

InChIKey

SHSCLYKFOFTZGZ-UHFFFAOYSA-N

Compound name

diethyl 2-methylpentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 202.12051 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]+	203.12779	146.7
[M+Na]+	225.10973	154.7
[M+NH4]+	220.15433	152.2
[M+K]+	241.08367	151.2
[M-H]-	201.11323	143.9
[M+Na-2H]-	223.09518	147.6
[M]+	202.11996	146.6
[M]-	202.12106	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe