CID 3077743

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

Structural Information

Molecular Formula
C18H20N6O3
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC(=C(C=C4)OC)OC)N(C=N2)C
InChI
InChI=1S/C18H20N6O3/c1-5-8-23-16-14(22(2)10-19-16)17-21-20-15(24(17)18(23)25)11-6-7-12(26-3)13(9-11)27-4/h6-7,9-10H,5,8H2,1-4H3
InChIKey
MCHJRFHONBMNCT-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-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

368.1597 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16698 190.2
[M+Na]+ 391.14892 205.1
[M-H]- 367.15242 193.9
[M+NH4]+ 386.19352 200.9
[M+K]+ 407.12286 198.9
[M+H-H2O]+ 351.15696 179.8
[M+HCOO]- 413.15790 209.1
[M+CH3COO]- 427.17355 201.2
[M+Na-2H]- 389.13437 191.8
[M]+ 368.15915 201.3
[M]- 368.16025 201.3
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