CID 3067311

81250-15-9

Structural Information

Molecular Formula

C₁₂H₁₆N₄O₂

SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC=C)NC=N2

InChI

InChI=1S/C12H16N4O2/c1-3-5-7-15-10-9(13-8-14-10)11(17)16(6-4-2)12(15)18/h4,8H,2-3,5-7H2,1H3,(H,13,14)

InChIKey

GIUPXMWAXSMOAM-UHFFFAOYSA-N

Compound name

3-butyl-1-prop-2-enyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 248.12732 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]+	249.134596	156.3
[M+Na]+	271.116538	168.8
[M-H]-	247.120044	155.3
[M+NH4]+	266.161143	171.2
[M+K]+	287.090478	163.0
[M+H-H2O]+	231.124580	148.1
[M+HCOO]-	293.125521	175.9
[M+CH3COO]-	307.141171	192.5
[M+Na-2H]-	269.101986	160.7
[M]+	248.12677142	160.7
[M]-	248.12786858	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe