CID 3077731

3-(4-methoxyphenyl)-9-methyl-6-propyl-6,9-dihydro-5h-1,2,4-triazolo(3,4-i)purin-5-one

Structural Information

Molecular Formula
C17H18N6O2
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)OC)N(C=N2)C
InChI
InChI=1S/C17H18N6O2/c1-4-9-22-15-13(21(2)10-18-15)16-20-19-14(23(16)17(22)24)11-5-7-12(25-3)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKey
HHZIXKRDVIBAAA-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

338.1491 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15638 182.3
[M+Na]+ 361.13832 197.2
[M-H]- 337.14182 185.8
[M+NH4]+ 356.18292 194.2
[M+K]+ 377.11226 190.6
[M+H-H2O]+ 321.14636 171.9
[M+HCOO]- 383.14730 201.6
[M+CH3COO]- 397.16295 193.7
[M+Na-2H]- 359.12377 185.1
[M]+ 338.14855 191.5
[M]- 338.14965 191.5
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