CID 218073

40171-75-3

Structural Information

Molecular Formula
C13H20N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CCN(CC3)CCO
InChI
InChI=1S/C13H20N6O3/c1-16-10-9(11(21)17(2)13(16)22)14-12(15-10)19-5-3-18(4-6-19)7-8-20/h20H,3-8H2,1-2H3,(H,14,15)
InChIKey
MFMUXBMPMXPWAT-UHFFFAOYSA-N
Compound name
8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

308.1597 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16698 176.5
[M+Na]+ 331.14892 187.5
[M-H]- 307.15242 174.8
[M+NH4]+ 326.19352 185.1
[M+K]+ 347.12286 181.0
[M+H-H2O]+ 291.15696 166.5
[M+HCOO]- 353.15790 188.3
[M+CH3COO]- 367.17355 185.2
[M+Na-2H]- 329.13437 177.1
[M]+ 308.15915 176.5
[M]- 308.16025 176.5
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

patents stripe