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 181.2
[M+Na]+ 347.12270 194.4
[M-H]- 323.12620 181.0
[M+NH4]+ 342.16730 190.1
[M+K]+ 363.09664 185.3
[M+H-H2O]+ 307.13074 170.6
[M+HCOO]- 369.13168 194.2
[M+CH3COO]- 383.14733 190.3
[M+Na-2H]- 345.10815 185.0
[M]+ 324.13293 182.3
[M]- 324.13403 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.