CID 117935

Dimethyl diethylmalonate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCC(CC)(C(=O)OC)C(=O)OC

InChI

InChI=1S/C9H16O4/c1-5-9(6-2,7(10)12-3)8(11)13-4/h5-6H2,1-4H3

InChIKey

AYBLPISRXMEMBV-UHFFFAOYSA-N

Compound name

dimethyl 2,2-diethylpropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 149
Patents: 188.10486 Da
Monoisotopic Mass: 1.8
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]+	189.11214	140.9
[M+Na]+	211.09408	147.7
[M-H]-	187.09758	141.3
[M+NH4]+	206.13868	160.9
[M+K]+	227.06802	148.7
[M+H-H2O]+	171.10212	136.6
[M+HCOO]-	233.10306	161.7
[M+CH3COO]-	247.11871	183.0
[M+Na-2H]-	209.07953	145.0
[M]+	188.10431	146.0
[M]-	188.10541	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe