CID 3059001

D 4137

Structural Information

Molecular Formula

C₁₃H₁₈N₄O₂

SMILES

CC1=NC2=C(N1)C(=O)NC(=O)N2CC3CCCCC3

InChI

InChI=1S/C13H18N4O2/c1-8-14-10-11(15-8)17(13(19)16-12(10)18)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,15)(H,16,18,19)

InChIKey

ONGRKGWTHBUQRS-UHFFFAOYSA-N

Compound name

3-(cyclohexylmethyl)-8-methyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 262.14297 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]+	263.150246	161.2
[M+Na]+	285.132188	170.8
[M-H]-	261.135694	161.3
[M+NH4]+	280.176793	174.2
[M+K]+	301.106128	164.3
[M+H-H2O]+	245.140230	152.1
[M+HCOO]-	307.141171	175.9
[M+CH3COO]-	321.156821	171.3
[M+Na-2H]-	283.117636	163.8
[M]+	262.14242142	158.1
[M]-	262.14351858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe