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

599
References

2
Patents

164.03343 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.040706 132.1
[M+Na]+ 187.022648 144.1
[M-H]- 163.026154 130.9
[M+NH4]+ 182.067253 149.9
[M+K]+ 202.996588 140.8
[M+H-H2O]+ 147.030690 124.6
[M+HCOO]- 209.031631 150.8
[M+CH3COO]- 223.047281 174.6
[M+Na-2H]- 185.008096 138.4
[M]+ 164.03288142 131.9
[M]- 164.03397858 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.