CID 3064957

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

Structural Information

Molecular Formula

C₁₆H₁₆N₆O₂

SMILES

CC1C(=NN(C2=NC3=C(N12)C(=O)NC(=O)N3C)C4=CC=CC=C4)C

InChI

InChI=1S/C16H16N6O2/c1-9-10(2)21-12-13(20(3)16(24)18-14(12)23)17-15(21)22(19-9)11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,18,23,24)

InChIKey

UZXPWOUZKUITTC-UHFFFAOYSA-N

Compound name

3,4,9-trimethyl-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: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.140756	182.3
[M+Na]+	347.122698	196.7
[M-H]-	323.126204	183.7
[M+NH4]+	342.167303	192.1
[M+K]+	363.096638	188.4
[M+H-H2O]+	307.130740	171.6
[M+HCOO]-	369.131681	196.7
[M+CH3COO]-	383.147331	192.3
[M+Na-2H]-	345.108146	185.5
[M]+	324.13293142	185.5
[M]-	324.13402858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.