CID 228227

Diallyl malonate

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

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

InChI

InChI=1S/C9H12O4/c1-3-5-12-8(10)7-9(11)13-6-4-2/h3-4H,1-2,5-7H2

InChIKey

AOESAXAWXYJFNC-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6660
Patents: 184.07356 Da
Monoisotopic Mass: 1.4
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]+	185.080836	138.6
[M+Na]+	207.062778	145.4
[M-H]-	183.066284	138.7
[M+NH4]+	202.107383	158.4
[M+K]+	223.036718	144.8
[M+H-H2O]+	167.070820	133.6
[M+HCOO]-	229.071761	161.3
[M+CH3COO]-	243.087411	180.9
[M+Na-2H]-	205.048226	141.9
[M]+	184.07301142	142.7
[M]-	184.07410858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe