CID 3077749

135445-98-6

Structural Information

Molecular Formula
C20H16N6O
SMILES
CN1C=NC2=C1C3=NN=C(N3C(=O)N2CC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C20H16N6O/c1-24-13-21-18-16(24)19-23-22-17(15-10-6-3-7-11-15)26(19)20(27)25(18)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKey
NHSJQZVUAOVWLP-UHFFFAOYSA-N
Compound name
6-benzyl-9-methyl-3-phenyl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

356.13855 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14583 186.1
[M+Na]+ 379.12777 200.1
[M-H]- 355.13127 192.3
[M+NH4]+ 374.17237 196.2
[M+K]+ 395.10171 191.4
[M+H-H2O]+ 339.13581 174.0
[M+HCOO]- 401.13675 205.1
[M+CH3COO]- 415.15240 196.8
[M+Na-2H]- 377.11322 189.9
[M]+ 356.13800 191.8
[M]- 356.13910 191.8
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