CID 87061

7h-purine-2,6-diol, 8-methyl, monopotassium salt, dihydrate

Structural Information

Molecular Formula

C₆H₆N₄O₂

SMILES

CC1=NC2=C(N1)C(=O)NC(=O)N2

InChI

InChI=1S/C6H6N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H3,7,8,9,10,11,12)

InChIKey

RTAPDZBZLSXHQQ-UHFFFAOYSA-N

Compound name

8-methyl-3,7-dihydropurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 17362
Patents: 166.04907 Da
Monoisotopic Mass: -0.3
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]+	167.05635	131.6
[M+Na]+	189.03829	144.6
[M+NH4]+	184.08289	137.1
[M+K]+	205.01223	142.2
[M-H]-	165.04179	129.2
[M+Na-2H]-	187.02374	135.8
[M]+	166.04852	132.3
[M]-	166.04962	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe