CID 135702817

6,7-dihydro-8-cyclopentyl-6-propyl-3h-1,2,4-triazolo(3,4-i)purine-3,5(2h)-dione

Structural Information

Molecular Formula
C14H18N6O2
SMILES
CCCN1C2=C(C3=NNC(=O)N3C1=O)NC(=N2)C4CCCC4
InChI
InChI=1S/C14H18N6O2/c1-2-7-19-11-9(12-17-18-13(21)20(12)14(19)22)15-10(16-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,15,16)(H,18,21)
InChIKey
XZUNKYMBWSEALH-UHFFFAOYSA-N
Compound name
8-cyclopentyl-6-propyl-2,9-dihydro-[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

302.1491 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15638 170.4
[M+Na]+ 325.13832 182.9
[M-H]- 301.14182 171.4
[M+NH4]+ 320.18292 184.0
[M+K]+ 341.11226 176.5
[M+H-H2O]+ 285.14636 161.8
[M+HCOO]- 347.14730 186.4
[M+CH3COO]- 361.16295 180.9
[M+Na-2H]- 323.12377 169.7
[M]+ 302.14855 172.6
[M]- 302.14965 172.6
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