CID 3077739

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

Structural Information

Molecular Formula
C16H15FN6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)F)N(C=N2)C
InChI
InChI=1S/C16H15FN6O/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
KBMPMQJNCKPQRY-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-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

326.12915 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13643 177.6
[M+Na]+ 349.11837 193.4
[M-H]- 325.12187 179.9
[M+NH4]+ 344.16297 190.1
[M+K]+ 365.09231 185.7
[M+H-H2O]+ 309.12641 166.5
[M+HCOO]- 371.12735 196.1
[M+CH3COO]- 385.14300 189.1
[M+Na-2H]- 347.10382 180.2
[M]+ 326.12860 184.4
[M]- 326.12970 184.4
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