CID 764320

91759-68-1

Structural Information

Molecular Formula

C₁₅H₁₃N₃OS

SMILES

COC1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3

InChI

InChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)

InChIKey

NUWCQEKKUKYOIE-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 283.07794 Da
Monoisotopic Mass: 3.2
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]+	284.085216	163.0
[M+Na]+	306.067158	174.1
[M-H]-	282.070664	168.8
[M+NH4]+	301.111763	176.8
[M+K]+	322.041098	167.0
[M+H-H2O]+	266.075200	154.3
[M+HCOO]-	328.076141	179.5
[M+CH3COO]-	342.091791	174.8
[M+Na-2H]-	304.052606	164.5
[M]+	283.07739142	164.7
[M]-	283.07848858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe