CID 594381

3-methyl-5-phenyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

CC1=NC(=NN1)C2=CC=CC=C2

InChI

InChI=1S/C9H9N3/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)

InChIKey

UJCLXNPHJKRLPX-UHFFFAOYSA-N

Compound name

5-methyl-3-phenyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 267
Patents: 159.07965 Da
Monoisotopic Mass: 2.0
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]+	160.08693	133.0
[M+Na]+	182.06887	147.1
[M+NH4]+	177.11347	141.3
[M+K]+	198.04281	142.1
[M-H]-	158.07237	135.2
[M+Na-2H]-	180.05432	141.9
[M]+	159.07910	135.6
[M]-	159.08020	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe