CID 11971119

Brn 0521671

Structural Information

Molecular Formula

C₁₀H₁₁N₃O

SMILES

CCN1C(=NNC1=O)C2=CC=CC=C2

InChI

InChI=1S/C10H11N3O/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)

InChIKey

KUYSJYIEGDSSOY-UHFFFAOYSA-N

Compound name

4-ethyl-3-phenyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 189.09021 Da
Monoisotopic Mass: 1.4
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]+	190.09749	139.5
[M+Na]+	212.07943	149.6
[M-H]-	188.08293	141.6
[M+NH4]+	207.12403	156.4
[M+K]+	228.05337	145.3
[M+H-H2O]+	172.08747	131.2
[M+HCOO]-	234.08841	160.9
[M+CH3COO]-	248.10406	152.5
[M+Na-2H]-	210.06488	145.1
[M]+	189.08966	139.1
[M]-	189.09076	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe