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 175.5
[M+Na]+ 349.11837 191.7
[M+NH4]+ 344.16297 181.0
[M+K]+ 365.09231 188.3
[M-H]- 325.12187 175.6
[M+Na-2H]- 347.10382 181.4
[M]+ 326.12860 177.8
[M]- 326.12970 177.8
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