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 181.3
[M+Na]+ 365.08880 197.4
[M-H]- 341.09230 184.3
[M+NH4]+ 360.13340 193.8
[M+K]+ 381.06274 189.2
[M+H-H2O]+ 325.09684 170.6
[M+HCOO]- 387.09778 195.8
[M+CH3COO]- 401.11343 192.7
[M+Na-2H]- 363.07425 183.7
[M]+ 342.09903 190.5
[M]- 342.10013 190.5
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