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 187.3
[M+Na]+ 399.04982 204.1
[M-H]- 375.05332 189.6
[M+NH4]+ 394.09442 199.0
[M+K]+ 415.02376 195.4
[M+H-H2O]+ 359.05786 176.4
[M+HCOO]- 421.05880 196.4
[M+CH3COO]- 435.07445 197.9
[M+Na-2H]- 397.03527 188.0
[M]+ 376.06005 197.5
[M]- 376.06115 197.5
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