CID 73831

Diethyl ethylidenemalonate

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

CCOC(=O)C(=CC)C(=O)OCC

InChI

InChI=1S/C9H14O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4H,5-6H2,1-3H3

InChIKey

LBBAWVLUOZVYCC-UHFFFAOYSA-N

Compound name

diethyl 2-ethylidenepropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 317
Patents: 186.0892 Da
Monoisotopic Mass: 1.9
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]+	187.09648	140.5
[M+Na]+	209.07842	147.0
[M-H]-	185.08192	140.7
[M+NH4]+	204.12302	160.4
[M+K]+	225.05236	147.5
[M+H-H2O]+	169.08646	135.6
[M+HCOO]-	231.08740	162.1
[M+CH3COO]-	245.10305	182.0
[M+Na-2H]-	207.06387	142.5
[M]+	186.08865	144.6
[M]-	186.08975	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe