CID 7761

Diethyl malonate

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CCOC(=O)CC(=O)OCC

InChI

InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

InChIKey

IYXGSMUGOJNHAZ-UHFFFAOYSA-N

Compound name

diethyl propanedioate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 98
References: 44225
Patents: 160.07356 Da
Monoisotopic Mass: 1.0
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]+	161.08084	133.7
[M+Na]+	183.06278	142.6
[M+NH4]+	178.10738	139.8
[M+K]+	199.03672	139.0
[M-H]-	159.06628	131.2
[M+Na-2H]-	181.04823	135.7
[M]+	160.07301	133.8
[M]-	160.07411	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe