CID 3077759

3h-1,2,4-triazolo(3,4-i)purine-3,5(2h)-dione, 6,9-dihydro-9-methyl-6-(phenylmethyl)-

Structural Information

Molecular Formula
C14H12N6O2
SMILES
CN1C=NC2=C1C3=NNC(=O)N3C(=O)N2CC4=CC=CC=C4
InChI
InChI=1S/C14H12N6O2/c1-18-8-15-11-10(18)12-16-17-13(21)20(12)14(22)19(11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,17,21)
InChIKey
NRRVBVUJZQFJGG-UHFFFAOYSA-N
Compound name
6-benzyl-9-methyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

296.10217 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10945 168.1
[M+Na]+ 319.09139 183.4
[M-H]- 295.09489 170.5
[M+NH4]+ 314.13599 180.7
[M+K]+ 335.06533 176.1
[M+H-H2O]+ 279.09943 158.4
[M+HCOO]- 341.10037 187.2
[M+CH3COO]- 355.11602 179.9
[M+Na-2H]- 317.07684 172.8
[M]+ 296.10162 173.7
[M]- 296.10272 173.7
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