CID 663503

476480-77-0

Structural Information

Molecular Formula

C₁₃H₂₁N₅O₂

SMILES

CCCCN1C2=C(N=C1NCCC)N(C(=O)NC2=O)C

InChI

InChI=1S/C13H21N5O2/c1-4-6-8-18-9-10(15-12(18)14-7-5-2)17(3)13(20)16-11(9)19/h4-8H2,1-3H3,(H,14,15)(H,16,19,20)

InChIKey

DSDBIQSCSNPLHP-UHFFFAOYSA-N

Compound name

7-butyl-3-methyl-8-(propylamino)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 279.16953 Da
Monoisotopic Mass: 1.8
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]+	280.176806	166.3
[M+Na]+	302.158748	178.0
[M-H]-	278.162254	165.5
[M+NH4]+	297.203353	180.0
[M+K]+	318.132688	172.4
[M+H-H2O]+	262.166790	157.8
[M+HCOO]-	324.167731	186.4
[M+CH3COO]-	338.183381	202.6
[M+Na-2H]-	300.144196	170.0
[M]+	279.16898142	171.4
[M]-	279.17007858	171.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.