CID 3077765

3h-1,2,4-triazolo(3,4-i)purine-3,5(2h)-dione, 6,9-dihydro-6,9-dipropyl-

Structural Information

Molecular Formula
C12H16N6O2
SMILES
CCCN1C=NC2=C1C3=NNC(=O)N3C(=O)N2CCC
InChI
InChI=1S/C12H16N6O2/c1-3-5-16-7-13-9-8(16)10-14-15-11(19)18(10)12(20)17(9)6-4-2/h7H,3-6H2,1-2H3,(H,15,19)
InChIKey
PAEFKIFVMVUZTQ-UHFFFAOYSA-N
Compound name
6,9-dipropyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

276.13348 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14076 164.9
[M+Na]+ 299.12270 179.9
[M-H]- 275.12620 163.7
[M+NH4]+ 294.16730 178.9
[M+K]+ 315.09664 173.8
[M+H-H2O]+ 259.13074 156.2
[M+HCOO]- 321.13168 183.4
[M+CH3COO]- 335.14733 176.7
[M+Na-2H]- 297.10815 168.5
[M]+ 276.13293 172.3
[M]- 276.13403 172.3
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