CID 117844

Dimethyl ethylmalonate

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

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

InChI

InChI=1S/C7H12O4/c1-4-5(6(8)10-2)7(9)11-3/h5H,4H2,1-3H3

InChIKey

XGRMVENQJLQMLT-UHFFFAOYSA-N

Compound name

dimethyl 2-ethylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1436
Patents: 160.07356 Da
Monoisotopic Mass: 1.1
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]+	161.080836	132.6
[M+Na]+	183.062778	139.5
[M-H]-	159.066284	133.1
[M+NH4]+	178.107383	153.5
[M+K]+	199.036718	141.1
[M+H-H2O]+	143.070820	127.9
[M+HCOO]-	205.071761	154.6
[M+CH3COO]-	219.087411	177.6
[M+Na-2H]-	181.048226	135.6
[M]+	160.07301142	136.7
[M]-	160.07410858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe