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 180.1
[M+Na]+ 361.13832 196.9
[M+NH4]+ 356.18292 185.7
[M+K]+ 377.11226 193.6
[M-H]- 337.14182 181.3
[M+Na-2H]- 359.12377 186.2
[M]+ 338.14855 182.9
[M]- 338.14965 182.9
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