CID 16293

Diethyl 2-ethyl-2-methylmalonate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

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

InChI

InChI=1S/C10H18O4/c1-5-10(4,8(11)13-6-2)9(12)14-7-3/h5-7H2,1-4H3

InChIKey

ODRGILDUWDVBJX-UHFFFAOYSA-N

Compound name

diethyl 2-ethyl-2-methylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 202.12051 Da
Monoisotopic Mass: 2.2
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]+	203.127786	145.7
[M+Na]+	225.109728	152.0
[M-H]-	201.113234	145.9
[M+NH4]+	220.154333	165.1
[M+K]+	241.083668	152.8
[M+H-H2O]+	185.117770	141.1
[M+HCOO]-	247.118711	166.2
[M+CH3COO]-	261.134361	186.0
[M+Na-2H]-	223.095176	149.2
[M]+	202.11996142	151.1
[M]-	202.12105858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe