CID 3077727

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

Structural Information

Molecular Formula
C14H14N6O2
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CO4)N(C=N2)C
InChI
InChI=1S/C14H14N6O2/c1-3-6-19-12-10(18(2)8-15-12)13-17-16-11(20(13)14(19)21)9-5-4-7-22-9/h4-5,7-8H,3,6H2,1-2H3
InChIKey
WNSDRNKFEAICRN-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-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

3
Patents

298.11783 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12511 167.5
[M+Na]+ 321.10705 182.8
[M-H]- 297.11055 172.2
[M+NH4]+ 316.15165 181.5
[M+K]+ 337.08099 178.8
[M+H-H2O]+ 281.11509 158.8
[M+HCOO]- 343.11603 187.9
[M+CH3COO]- 357.13168 180.4
[M+Na-2H]- 319.09250 169.3
[M]+ 298.11728 177.0
[M]- 298.11838 177.0
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