CID 3064960

(1,2,4)triazino(3,4-f)purine-6,8(7h,9h)-dione, 1,4-dihydro-3-(p-ethylphenyl)-9-methyl-

Structural Information

Molecular Formula
C16H16N6O2
SMILES
CCC1=CC=C(C=C1)C2=NNC3=NC4=C(N3C2)C(=O)NC(=O)N4C
InChI
InChI=1S/C16H16N6O2/c1-3-9-4-6-10(7-5-9)11-8-22-12-13(17-15(22)20-19-11)21(2)16(24)18-14(12)23/h4-7H,3,8H2,1-2H3,(H,17,20)(H,18,23,24)
InChIKey
WRSNRHDDVRFWBE-UHFFFAOYSA-N
Compound name
3-(4-ethylphenyl)-9-methyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.13348 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14076 178.0
[M+Na]+ 347.12270 194.2
[M+NH4]+ 342.16730 183.0
[M+K]+ 363.09664 189.5
[M-H]- 323.12620 178.5
[M+Na-2H]- 345.10815 183.1
[M]+ 324.13293 180.3
[M]- 324.13403 180.3
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.