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

19184
Patents

166.04907 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05635 131.8
[M+Na]+ 189.03829 145.0
[M-H]- 165.04179 128.7
[M+NH4]+ 184.08289 148.4
[M+K]+ 205.01223 139.4
[M+H-H2O]+ 149.04633 125.0
[M+HCOO]- 211.04727 150.3
[M+CH3COO]- 225.06292 144.6
[M+Na-2H]- 187.02374 139.1
[M]+ 166.04852 130.8
[M]- 166.04962 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