CID 135435183

Chembl183058

Structural Information

Molecular Formula

C₂₀H₁₆N₄O

SMILES

CC1=CC=C(C=C1)C2=NC3=C(N=CNC3=O)N=C2C4=CC=C(C=C4)C

InChI

InChI=1S/C20H16N4O/c1-12-3-7-14(8-4-12)16-17(15-9-5-13(2)6-10-15)24-19-18(23-16)20(25)22-11-21-19/h3-11H,1-2H3,(H,21,22,24,25)

InChIKey

HOBIVDAJNKFXCN-UHFFFAOYSA-N

Compound name

6,7-bis(4-methylphenyl)-3H-pteridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 328.13242 Da
Monoisotopic Mass: 3.3
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]+	329.139696	182.7
[M+Na]+	351.121638	193.7
[M-H]-	327.125144	187.3
[M+NH4]+	346.166243	191.2
[M+K]+	367.095578	184.7
[M+H-H2O]+	311.129680	170.5
[M+HCOO]-	373.130621	198.9
[M+CH3COO]-	387.146271	192.2
[M+Na-2H]-	349.107086	188.6
[M]+	328.13187142	182.3
[M]-	328.13296858	182.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.