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

4
Patents

262.11783 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12511 160.5
[M+Na]+ 285.10705 176.0
[M-H]- 261.11055 159.5
[M+NH4]+ 280.15165 175.1
[M+K]+ 301.08099 170.1
[M+H-H2O]+ 245.11509 152.1
[M+HCOO]- 307.11603 179.4
[M+CH3COO]- 321.13168 172.7
[M+Na-2H]- 283.09250 164.7
[M]+ 262.11728 167.6
[M]- 262.11838 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