CID 135515385

6,7-dihydro-6-n-propyl-3-(4-pyridyl)-5h-1,2,4-triazolo(3,4-i)purin-5-one

Structural Information

Molecular Formula
C14H13N7O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=NC=C4)NC=N2
InChI
InChI=1S/C14H13N7O/c1-2-7-20-12-10(16-8-17-12)13-19-18-11(21(13)14(20)22)9-3-5-15-6-4-9/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKey
UPULKIUDRYEDLE-UHFFFAOYSA-N
Compound name
6-propyl-3-pyridin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

295.11816 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12544 169.3
[M+Na]+ 318.10738 183.7
[M-H]- 294.11088 170.0
[M+NH4]+ 313.15198 180.4
[M+K]+ 334.08132 176.0
[M+H-H2O]+ 278.11542 158.7
[M+HCOO]- 340.11636 186.6
[M+CH3COO]- 354.13201 180.2
[M+Na-2H]- 316.09283 174.5
[M]+ 295.11761 174.2
[M]- 295.11871 174.2
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

patents stripe