CID 69215

Diallyl oxalate

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

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

InChI

InChI=1S/C8H10O4/c1-3-5-11-7(9)8(10)12-6-4-2/h3-4H,1-2,5-6H2

InChIKey

BKXRKRANFLFTFU-UHFFFAOYSA-N

Compound name

bis(prop-2-enyl) oxalate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3369
Patents: 170.0579 Da
Monoisotopic Mass: 1.7
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]+	171.065176	134.1
[M+Na]+	193.047118	141.5
[M-H]-	169.050624	134.4
[M+NH4]+	188.091723	154.5
[M+K]+	209.021058	141.1
[M+H-H2O]+	153.055160	129.4
[M+HCOO]-	215.056101	157.2
[M+CH3COO]-	229.071751	177.2
[M+Na-2H]-	191.032566	137.9
[M]+	170.05735142	137.7
[M]-	170.05844858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe