CID 225053

Diethyl (2-dimethylaminoethyl)-malonate

Structural Information

Molecular Formula

C₁₁H₂₁NO₄

SMILES

CCOC(=O)C(CCN(C)C)C(=O)OCC

InChI

InChI=1S/C11H21NO4/c1-5-15-10(13)9(7-8-12(3)4)11(14)16-6-2/h9H,5-8H2,1-4H3

InChIKey

XTTIXKIEKDPSIJ-UHFFFAOYSA-N

Compound name

diethyl 2-[2-(dimethylamino)ethyl]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 231.14706 Da
Monoisotopic Mass: 1.3
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]+	232.154336	155.6
[M+Na]+	254.136278	160.0
[M-H]-	230.139784	156.7
[M+NH4]+	249.180883	173.8
[M+K]+	270.110218	162.0
[M+H-H2O]+	214.144320	149.4
[M+HCOO]-	276.145261	177.7
[M+CH3COO]-	290.160911	198.0
[M+Na-2H]-	252.121726	155.8
[M]+	231.14651142	161.6
[M]-	231.14760858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe