CID 75481

Diethyl itaconate

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

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

InChI

InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h3-6H2,1-2H3

InChIKey

ZEFVHSWKYCYFFL-UHFFFAOYSA-N

Compound name

diethyl 2-methylidenebutanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13732
Patents: 186.0892 Da
Monoisotopic Mass: 1.2
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	141.6
[M+Na]+	209.07842	149.8
[M+NH4]+	204.12302	147.0
[M+K]+	225.05236	146.5
[M-H]-	185.08192	138.6
[M+Na-2H]-	207.06387	142.7
[M]+	186.08865	141.4
[M]-	186.08975	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe