CID 3077742

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

Structural Information

Molecular Formula
C16H14Cl2N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC(=C(C=C4)Cl)Cl)N(C=N2)C
InChI
InChI=1S/C16H14Cl2N6O/c1-3-6-23-14-12(22(2)8-19-14)15-21-20-13(24(15)16(23)25)9-4-5-10(17)11(18)7-9/h4-5,7-8H,3,6H2,1-2H3
InChIKey
FPLPOFOEXCICKX-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-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

376.0606 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06788 184.1
[M+Na]+ 399.04982 203.1
[M+NH4]+ 394.09442 190.8
[M+K]+ 415.02376 197.8
[M-H]- 375.05332 185.8
[M+Na-2H]- 397.03527 190.5
[M]+ 376.06005 188.0
[M]- 376.06115 188.0
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