CID 11147906

28109-92-4

Structural Information

Molecular Formula

C₆H₄N₄O₂

SMILES

CC1=NC2=NC(=O)NC(=O)C2=N1

InChI

InChI=1S/C6H4N4O2/c1-2-7-3-4(8-2)9-6(12)10-5(3)11/h1H3,(H,10,11,12)

InChIKey

NJIJTHZZRSKVRJ-UHFFFAOYSA-N

Compound name

8-methylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 596
References: 2
Patents: 164.03343 Da
Monoisotopic Mass: -0.8
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]+	165.04071	132.1
[M+Na]+	187.02265	144.1
[M-H]-	163.02615	130.9
[M+NH4]+	182.06725	149.9
[M+K]+	202.99659	140.8
[M+H-H2O]+	147.03069	124.6
[M+HCOO]-	209.03163	150.8
[M+CH3COO]-	223.04728	174.6
[M+Na-2H]-	185.00810	138.4
[M]+	164.03288	131.9
[M]-	164.03398	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe