CID 3077728

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

Structural Information

Molecular Formula
C15H16N6O2
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=C(OC=C4)C)N(C=N2)C
InChI
InChI=1S/C15H16N6O2/c1-4-6-20-13-11(19(3)8-16-13)14-18-17-12(21(14)15(20)22)10-5-7-23-9(10)2/h5,7-8H,4,6H2,1-3H3
InChIKey
AOQYWSWSHRFMCE-UHFFFAOYSA-N
Compound name
9-methyl-3-(2-methylfuran-3-yl)-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

312.13348 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14076 173.1
[M+Na]+ 335.12270 188.9
[M-H]- 311.12620 178.1
[M+NH4]+ 330.16730 186.8
[M+K]+ 351.09664 184.5
[M+H-H2O]+ 295.13074 164.7
[M+HCOO]- 357.13168 193.2
[M+CH3COO]- 371.14733 185.9
[M+Na-2H]- 333.10815 173.7
[M]+ 312.13293 183.3
[M]- 312.13403 183.3
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