CID 3077734

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

Structural Information

Molecular Formula
C16H15ClN6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)Cl)N(C=N2)C
InChI
InChI=1S/C16H15ClN6O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKey
OCLNWKRCTXJLNM-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-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

342.09958 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10686 177.9
[M+Na]+ 365.08880 196.2
[M+NH4]+ 360.13340 184.6
[M+K]+ 381.06274 191.6
[M-H]- 341.09230 179.7
[M+Na-2H]- 363.07425 184.8
[M]+ 342.09903 181.4
[M]- 342.10013 181.4
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