CID 3077755

135446-07-0

Structural Information

Molecular Formula
C15H14N6O
SMILES
CC1=NN=C2N1C(=O)N(C3=C2N(C=N3)C)CC4=CC=CC=C4
InChI
InChI=1S/C15H14N6O/c1-10-17-18-14-12-13(16-9-19(12)2)20(15(22)21(10)14)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKey
VTLXSLBNOQBUGC-UHFFFAOYSA-N
Compound name
6-benzyl-3,9-dimethyl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1229 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13018 169.9
[M+Na]+ 317.11212 185.2
[M-H]- 293.11562 173.3
[M+NH4]+ 312.15672 183.4
[M+K]+ 333.08606 178.3
[M+H-H2O]+ 277.12016 159.6
[M+HCOO]- 339.12110 189.7
[M+CH3COO]- 353.13675 182.1
[M+Na-2H]- 315.09757 174.3
[M]+ 294.12235 176.8
[M]- 294.12345 176.8
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

No patent data available for this compound.