CID 950535

8-(4-(2-hydroxyethyl)piperazin-1-yl)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C12H18N6O3
SMILES
CN1C2=C(C(=O)NC1=O)NC(=N2)N3CCN(CC3)CCO
InChI
InChI=1S/C12H18N6O3/c1-16-9-8(10(20)15-12(16)21)13-11(14-9)18-4-2-17(3-5-18)6-7-19/h19H,2-7H2,1H3,(H,13,14)(H,15,20,21)
InChIKey
URCSBFWIIIDCLW-UHFFFAOYSA-N
Compound name
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.14404 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.151316 171.7
[M+Na]+ 317.133258 181.9
[M-H]- 293.136764 168.5
[M+NH4]+ 312.177863 180.0
[M+K]+ 333.107198 174.9
[M+H-H2O]+ 277.141300 161.9
[M+HCOO]- 339.142241 182.4
[M+CH3COO]- 353.157891 179.9
[M+Na-2H]- 315.118706 173.2
[M]+ 294.14349142 169.2
[M]- 294.14458858 169.2
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.