CID 3077736

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

Structural Information

Molecular Formula
C17H18N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)C)N(C=N2)C
InChI
InChI=1S/C17H18N6O/c1-4-9-22-15-13(21(3)10-18-15)16-20-19-14(23(16)17(22)24)12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKey
SBEFLGJZOWYZAR-UHFFFAOYSA-N
Compound name
9-methyl-3-(4-methylphenyl)-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

322.1542 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16148 179.8
[M+Na]+ 345.14342 195.1
[M-H]- 321.14692 183.3
[M+NH4]+ 340.18802 192.5
[M+K]+ 361.11736 187.7
[M+H-H2O]+ 305.15146 169.5
[M+HCOO]- 367.15240 198.9
[M+CH3COO]- 381.16805 191.4
[M+Na-2H]- 343.12887 182.4
[M]+ 322.15365 187.8
[M]- 322.15475 187.8
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