CID 48174

1,5,5-triallylbarbituric acid

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

C=CCC1(C(=O)NC(=O)N(C1=O)CC=C)CC=C

InChI

InChI=1S/C13H16N2O3/c1-4-7-13(8-5-2)10(16)14-12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2,(H,14,16,18)

InChIKey

DHSLSLIRVCUYNP-UHFFFAOYSA-N

Compound name

1,5,5-tris(prop-2-enyl)-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 248.11609 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]+	249.123366	153.4
[M+Na]+	271.105308	161.9
[M-H]-	247.108814	152.7
[M+NH4]+	266.149913	169.7
[M+K]+	287.079248	156.9
[M+H-H2O]+	231.113350	147.6
[M+HCOO]-	293.114291	170.0
[M+CH3COO]-	307.129941	192.8
[M+Na-2H]-	269.090756	155.1
[M]+	248.11554142	151.8
[M]-	248.11663858	151.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.