CID 77913

4-phenyl-1,2,4-triazoline-3,5-dione

Structural Information

Molecular Formula

C₈H₅N₃O₂

SMILES

C1=CC=C(C=C1)N2C(=O)N=NC2=O

InChI

InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H

InChIKey

ISULLEUFOQSBGY-UHFFFAOYSA-N

Compound name

4-phenyl-1,2,4-triazole-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 37
References: 1194
Patents: 175.03818 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]+	176.04546	134.9
[M+Na]+	198.02740	148.3
[M+NH4]+	193.07200	141.9
[M+K]+	214.00134	144.6
[M-H]-	174.03090	136.1
[M+Na-2H]-	196.01285	142.4
[M]+	175.03763	136.9
[M]-	175.03873	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe