CID 18139

Diallyl adipate

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

C=CCOC(=O)CCCCC(=O)OCC=C

InChI

InChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2

InChIKey

FPODCVUTIPDRTE-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 9282
Patents: 226.12051 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]+	227.12779	152.6
[M+Na]+	249.10973	158.2
[M-H]-	225.11323	152.1
[M+NH4]+	244.15433	170.7
[M+K]+	265.08367	156.8
[M+H-H2O]+	209.11777	147.0
[M+HCOO]-	271.11871	174.3
[M+CH3COO]-	285.13436	189.9
[M+Na-2H]-	247.09518	154.3
[M]+	226.11996	157.8
[M]-	226.12106	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe