CID 74900

Diethyl allylmalonate

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

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

InChI

InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3

InChIKey

GDWAYKGILJJNBB-UHFFFAOYSA-N

Compound name

diethyl 2-prop-2-enylpropanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1296
Patents: 200.10486 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]+	201.112136	145.1
[M+Na]+	223.094078	151.0
[M-H]-	199.097584	145.0
[M+NH4]+	218.138683	164.2
[M+K]+	239.068018	151.2
[M+H-H2O]+	183.102120	139.9
[M+HCOO]-	245.103061	166.3
[M+CH3COO]-	259.118711	185.7
[M+Na-2H]-	221.079526	146.5
[M]+	200.10431142	149.6
[M]-	200.10540858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe