CID 1256401

81518-33-4

Structural Information

Molecular Formula

C₁₅H₁₃N₃OS

SMILES

CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3O

InChI

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

InChIKey

NFEPEHYQTDIYCQ-UHFFFAOYSA-N

Compound name

2-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
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	162.9
[M+Na]+	306.067158	173.7
[M-H]-	282.070664	168.7
[M+NH4]+	301.111763	176.8
[M+K]+	322.041098	167.2
[M+H-H2O]+	266.075200	154.2
[M+HCOO]-	328.076141	179.2
[M+CH3COO]-	342.091791	174.7
[M+Na-2H]-	304.052606	164.5
[M]+	283.07739142	165.3
[M]-	283.07848858	165.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.