CID 3084608

Dimethyl diallylmalonate

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

COC(=O)C(CC=C)(CC=C)C(=O)OC

InChI

InChI=1S/C11H16O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-6H,1-2,7-8H2,3-4H3

InChIKey

SZIREXDQZMDDJM-UHFFFAOYSA-N

Compound name

dimethyl 2,2-bis(prop-2-enyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 78
Patents: 212.10486 Da
Monoisotopic Mass: 2.2
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]+	213.112136	146.8
[M+Na]+	235.094078	153.3
[M-H]-	211.097584	146.9
[M+NH4]+	230.138683	165.6
[M+K]+	251.068018	152.6
[M+H-H2O]+	195.102120	142.2
[M+HCOO]-	257.103061	167.4
[M+CH3COO]-	271.118711	187.1
[M+Na-2H]-	233.079526	150.0
[M]+	212.10431142	151.2
[M]-	212.10540858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe