CID 3077758

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

Structural Information

Molecular Formula
C10H12N6O2
SMILES
CCCN1C2=C(C3=NNC(=O)N3C1=O)N(C=N2)C
InChI
InChI=1S/C10H12N6O2/c1-3-4-15-7-6(14(2)5-11-7)8-12-13-9(17)16(8)10(15)18/h5H,3-4H2,1-2H3,(H,13,17)
InChIKey
REOSGFIOSNYAED-UHFFFAOYSA-N
Compound name
9-methyl-6-propyl-2H-[1,2,4]triazolo[3,4-f]purine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

248.10217 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10945 156.1
[M+Na]+ 271.09139 172.0
[M-H]- 247.09489 155.2
[M+NH4]+ 266.13599 171.3
[M+K]+ 287.06533 166.4
[M+H-H2O]+ 231.09943 147.9
[M+HCOO]- 293.10037 175.3
[M+CH3COO]- 307.11602 168.8
[M+Na-2H]- 269.07684 160.8
[M]+ 248.10162 162.9
[M]- 248.10272 162.9
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