CID 3077745

5h-1,2,4-triazolo(3,4-i)purin-5-one, 6,9-dihydro-3,9-dimethyl-6-propyl-

Structural Information

Molecular Formula
C11H14N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C)N(C=N2)C
InChI
InChI=1S/C11H14N6O/c1-4-5-16-9-8(15(3)6-12-9)10-14-13-7(2)17(10)11(16)18/h6H,4-5H2,1-3H3
InChIKey
FVTULCWPOGTEAN-UHFFFAOYSA-N
Compound name
3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

246.12291 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13019 157.6
[M+Na]+ 269.11213 173.6
[M-H]- 245.11563 157.8
[M+NH4]+ 264.15673 173.8
[M+K]+ 285.08607 168.5
[M+H-H2O]+ 229.12017 148.9
[M+HCOO]- 291.12111 177.7
[M+CH3COO]- 305.13676 170.7
[M+Na-2H]- 267.09758 162.2
[M]+ 246.12236 165.8
[M]- 246.12346 165.8
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