CID 3087749

116114-20-6

Structural Information

Molecular Formula

C₉H₈ClN₃O

SMILES

CN1C(=NNC1=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C9H8ClN3O/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)

InChIKey

FMUWJXJGJZXYJN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 9
Patents: 209.03558 Da
Monoisotopic Mass: 1.7
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]+	210.04286	141.6
[M+Na]+	232.02480	156.8
[M+NH4]+	227.06940	149.2
[M+K]+	247.99874	151.7
[M-H]-	208.02830	143.2
[M+Na-2H]-	230.01025	149.5
[M]+	209.03503	144.4
[M]-	209.03613	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe