CID 225164

8-amino-3,7-dimethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C7H9N5O2
SMILES
CN1C2=C(N=C1N)N(C(=O)NC2=O)C
InChI
InChI=1S/C7H9N5O2/c1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13/h1-2H3,(H2,8,9)(H,10,13,14)
InChIKey
MXHHMIFANDCKHZ-UHFFFAOYSA-N
Compound name
8-amino-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

195.07562 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.08290 140.0
[M+Na]+ 218.06484 154.5
[M-H]- 194.06834 139.9
[M+NH4]+ 213.10944 156.9
[M+K]+ 234.03878 150.0
[M+H-H2O]+ 178.07288 132.8
[M+HCOO]- 240.07382 161.6
[M+CH3COO]- 254.08947 184.2
[M+Na-2H]- 216.05029 145.8
[M]+ 195.07507 142.2
[M]- 195.07617 142.2
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