CID 3077762

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

Structural Information

Molecular Formula
C12H16N6OS
SMILES
CCCN1C2=C(C3=NN(C(=S)N3C1=O)CC)N(C=N2)C
InChI
InChI=1S/C12H16N6OS/c1-4-6-16-9-8(15(3)7-13-9)10-14-17(5-2)12(20)18(10)11(16)19/h7H,4-6H2,1-3H3
InChIKey
BFABRZPGVDHQIQ-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.11063 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11791 168.8
[M+Na]+ 315.09985 186.3
[M-H]- 291.10335 169.7
[M+NH4]+ 310.14445 184.4
[M+K]+ 331.07379 180.0
[M+H-H2O]+ 275.10789 161.9
[M+HCOO]- 337.10883 184.1
[M+CH3COO]- 351.12448 181.5
[M+Na-2H]- 313.08530 168.9
[M]+ 292.11008 179.6
[M]- 292.11118 179.6
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

No patent data available for this compound.