CID 76003

Diallyl itaconate

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

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

InChI

InChI=1S/C11H14O4/c1-4-6-14-10(12)8-9(3)11(13)15-7-5-2/h4-5H,1-3,6-8H2

InChIKey

LOFFYVIZWSPGIT-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) 2-methylidenebutanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3928
Patents: 210.0892 Da
Monoisotopic Mass: 1.8
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]+	211.09648	146.1
[M+Na]+	233.07842	152.2
[M-H]-	209.08192	146.0
[M+NH4]+	228.12302	164.7
[M+K]+	249.05236	151.0
[M+H-H2O]+	193.08646	141.0
[M+HCOO]-	255.08740	167.4
[M+CH3COO]-	269.10305	186.9
[M+Na-2H]-	231.06387	147.2
[M]+	210.08865	149.6
[M]-	210.08975	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe