CID 3064958

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

Structural Information

Molecular Formula
C16H16N6O2
SMILES
CCC1=NN(C2=NC3=C(N2C1)C(=O)NC(=O)N3C)C4=CC=CC=C4
InChI
InChI=1S/C16H16N6O2/c1-3-10-9-21-12-13(20(2)16(24)18-14(12)23)17-15(21)22(19-10)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,23,24)
InChIKey
DMASWINUQXVCBJ-UHFFFAOYSA-N
Compound name
3-ethyl-9-methyl-1-phenyl-4H-purino[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

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14076 180.9
[M+Na]+ 347.12270 194.5
[M-H]- 323.12620 182.0
[M+NH4]+ 342.16730 190.4
[M+K]+ 363.09664 186.2
[M+H-H2O]+ 307.13074 169.9
[M+HCOO]- 369.13168 195.4
[M+CH3COO]- 383.14733 190.7
[M+Na-2H]- 345.10815 185.0
[M]+ 324.13293 183.7
[M]- 324.13403 183.7
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.