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]+ 325.140756 181.2
[M+Na]+ 347.122698 194.4
[M-H]- 323.126204 181.0
[M+NH4]+ 342.167303 190.1
[M+K]+ 363.096638 185.3
[M+H-H2O]+ 307.130740 170.6
[M+HCOO]- 369.131681 194.2
[M+CH3COO]- 383.147331 190.3
[M+Na-2H]- 345.108146 185.0
[M]+ 324.13293142 182.3
[M]- 324.13402858 182.3
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.