CID 12429694

Diallyl glutarate

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

C=CCOC(=O)CCCC(=O)OCC=C

InChI

InChI=1S/C11H16O4/c1-3-8-14-10(12)6-5-7-11(13)15-9-4-2/h3-4H,1-2,5-9H2

InChIKey

ASDNCENZKQFYSF-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 453
Patents: 212.10486 Da
Monoisotopic Mass: 1.5
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	148.0
[M+Na]+	235.094078	154.0
[M-H]-	211.097584	147.7
[M+NH4]+	230.138683	166.6
[M+K]+	251.068018	152.8
[M+H-H2O]+	195.102120	142.6
[M+HCOO]-	257.103061	170.0
[M+CH3COO]-	271.118711	186.9
[M+Na-2H]-	233.079526	150.1
[M]+	212.10431142	152.8
[M]-	212.10540858	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe