CID 87061

17338-96-4

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
2
Annotation Hits

9
References

18858
Patents

166.04907 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.056346 131.8
[M+Na]+ 189.038288 145.0
[M-H]- 165.041794 128.7
[M+NH4]+ 184.082893 148.4
[M+K]+ 205.012228 139.4
[M+H-H2O]+ 149.046330 125.0
[M+HCOO]- 211.047271 150.3
[M+CH3COO]- 225.062921 144.6
[M+Na-2H]- 187.023736 139.1
[M]+ 166.04852142 130.8
[M]- 166.04961858 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe