CID 279628

4873-93-2

Structural Information

Molecular Formula
C13H19N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCCCC3
InChI
InChI=1S/C13H19N5O2/c1-15-11-10(12(19)16(2)13(15)20)18(8-14-11)9-17-6-4-3-5-7-17/h8H,3-7,9H2,1-2H3
InChIKey
PDJBQTXZAKKRHR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(piperidin-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

277.15387 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.16115 166.2
[M+Na]+ 300.14309 177.5
[M-H]- 276.14659 167.9
[M+NH4]+ 295.18769 178.7
[M+K]+ 316.11703 172.3
[M+H-H2O]+ 260.15113 155.9
[M+HCOO]- 322.15207 182.3
[M+CH3COO]- 336.16772 177.0
[M+Na-2H]- 298.12854 168.5
[M]+ 277.15332 167.4
[M]- 277.15442 167.4
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