CID 12146090

Ns00052675

Structural Information

Molecular Formula

C₉H₁₄N₄O₂

SMILES

CN1CN(C2=C1C(=O)N(C(=O)N2C)C)C

InChI

InChI=1S/C9H14N4O2/c1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3/h5H2,1-4H3

InChIKey

RKDRHQXFUAOSMM-UHFFFAOYSA-N

Compound name

1,3,7,9-tetramethyl-8H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 210.11168 Da
Monoisotopic Mass: -0.1
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]+	211.118956	145.8
[M+Na]+	233.100898	159.6
[M-H]-	209.104404	146.6
[M+NH4]+	228.145503	163.5
[M+K]+	249.074838	156.4
[M+H-H2O]+	193.108940	138.6
[M+HCOO]-	255.109881	164.8
[M+CH3COO]-	269.125531	190.0
[M+Na-2H]-	231.086346	148.8
[M]+	210.11113142	149.7
[M]-	210.11222858	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe