CID 3077763

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

Structural Information

Molecular Formula
C11H14N6O2
SMILES
CCCCN1C2=C(C3=NNC(=O)N3C1=O)N(C=N2)C
InChI
InChI=1S/C11H14N6O2/c1-3-4-5-16-8-7(15(2)6-12-8)9-13-14-10(18)17(9)11(16)19/h6H,3-5H2,1-2H3,(H,14,18)
InChIKey
PGBJSVVQIACOCY-UHFFFAOYSA-N
Compound name
6-butyl-9-methyl-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

262.11783 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.125106 160.5
[M+Na]+ 285.107048 176.0
[M-H]- 261.110554 159.5
[M+NH4]+ 280.151653 175.1
[M+K]+ 301.080988 170.1
[M+H-H2O]+ 245.115090 152.1
[M+HCOO]- 307.116031 179.4
[M+CH3COO]- 321.131681 172.7
[M+Na-2H]- 283.092496 164.7
[M]+ 262.11728142 167.6
[M]- 262.11837858 167.6
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

patents stripe