CID 3087353

Brn 4190391

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃O

SMILES

CCN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)C

InChI

InChI=1S/C11H12ClN3O/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3

InChIKey

ADCONTZNUSIGEG-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.0669 Da
Monoisotopic Mass: 2.2
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]+	238.074176	149.8
[M+Na]+	260.056118	162.3
[M-H]-	236.059624	153.5
[M+NH4]+	255.100723	166.8
[M+K]+	276.030058	157.0
[M+H-H2O]+	220.064160	141.7
[M+HCOO]-	282.065101	167.5
[M+CH3COO]-	296.080751	190.7
[M+Na-2H]-	258.041566	153.2
[M]+	237.06635142	154.2
[M]-	237.06744858	154.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.