CID 3075980

Brn 4195873

Structural Information

Molecular Formula

C₁₁H₁₀F₃N₃O

SMILES

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

InChI

InChI=1S/C11H10F3N3O/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18)

InChIKey

MTGXJWRECSAOKX-UHFFFAOYSA-N

Compound name

4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 257.0776 Da
Monoisotopic Mass: 2.3
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]+	258.084876	152.8
[M+Na]+	280.066818	163.9
[M-H]-	256.070324	151.4
[M+NH4]+	275.111423	167.2
[M+K]+	296.040758	158.5
[M+H-H2O]+	240.074860	142.3
[M+HCOO]-	302.075801	169.0
[M+CH3COO]-	316.091451	191.1
[M+Na-2H]-	278.052266	156.1
[M]+	257.07705142	149.3
[M]-	257.07814858	149.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.