CID 386148

Nsc677780

Structural Information

Molecular Formula

C₁₃H₁₀N₄O

SMILES

C1=CC=C(C=C1)C2=NNC(=O)N2C3=CC=NC=C3

InChI

InChI=1S/C13H10N4O/c18-13-16-15-12(10-4-2-1-3-5-10)17(13)11-6-8-14-9-7-11/h1-9H,(H,16,18)

InChIKey

SJHIDWOHWZAHQG-UHFFFAOYSA-N

Compound name

3-phenyl-4-pyridin-4-yl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 238.08546 Da
Monoisotopic Mass: 1.5
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]+	239.09274	151.8
[M+Na]+	261.07468	161.8
[M-H]-	237.07818	155.7
[M+NH4]+	256.11928	164.6
[M+K]+	277.04862	155.6
[M+H-H2O]+	221.08272	141.3
[M+HCOO]-	283.08366	172.0
[M+CH3COO]-	297.09931	163.5
[M+Na-2H]-	259.06013	157.9
[M]+	238.08491	150.3
[M]-	238.08601	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.