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

7
Annotation Hits: 98
References: 44345
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	132.7
[M+Na]+	183.06278	139.7
[M-H]-	159.06628	133.0
[M+NH4]+	178.10738	153.6
[M+K]+	199.03672	140.9
[M+H-H2O]+	143.07082	127.9
[M+HCOO]-	205.07176	155.6
[M+CH3COO]-	219.08741	176.7
[M+Na-2H]-	181.04823	136.9
[M]+	160.07301	137.4
[M]-	160.07411	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe