CID 3057803

9h-purine, 2-(4-(2-pyrimidinyl)-1-piperazinyl)-, hydrate

Structural Information

Molecular Formula
C13H14N8
SMILES
C1CN(CCN1C2=NC=CC=N2)C3=NC=C4C(=N3)N=CN4
InChI
InChI=1S/C13H14N8/c1-2-14-12(15-3-1)20-4-6-21(7-5-20)13-16-8-10-11(19-13)18-9-17-10/h1-3,8-9H,4-7H2,(H,16,17,18,19)
InChIKey
WXCGFHFPSHDCKF-UHFFFAOYSA-N
Compound name
2-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.13416 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14144 168.1
[M+Na]+ 305.12338 177.3
[M-H]- 281.12688 166.9
[M+NH4]+ 300.16798 174.1
[M+K]+ 321.09732 169.2
[M+H-H2O]+ 265.13142 154.6
[M+HCOO]- 327.13236 178.9
[M+CH3COO]- 341.14801 175.8
[M+Na-2H]- 303.10883 174.1
[M]+ 282.13361 163.8
[M]- 282.13471 163.8
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