CID 516601

40848-48-4

Structural Information

Molecular Formula

C₁₂H₈N₄

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=CN=C3)N=N2

InChI

InChI=1S/C12H8N4/c1-2-4-9(5-3-1)12-14-11-8-13-7-6-10(11)15-16-12/h1-8H

InChIKey

SNAMXDPWMHPIQG-UHFFFAOYSA-N

Compound name

3-phenylpyrido[3,4-e][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 208.07489 Da
Monoisotopic Mass: 1.2
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]+	209.08217	145.4
[M+Na]+	231.06411	155.4
[M-H]-	207.06761	147.5
[M+NH4]+	226.10871	159.3
[M+K]+	247.03805	149.8
[M+H-H2O]+	191.07215	134.8
[M+HCOO]-	253.07309	164.6
[M+CH3COO]-	267.08874	157.3
[M+Na-2H]-	229.04956	157.1
[M]+	208.07434	144.7
[M]-	208.07544	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe