CID 721791

33199-66-5

Structural Information

Molecular Formula

C₁₅H₁₃N₃S

SMILES

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

InChI

InChI=1S/C15H13N3S/c1-19-15-17-16-14(12-8-4-2-5-9-12)18(15)13-10-6-3-7-11-13/h2-11H,1H3

InChIKey

PAKRAHUFFMXUFR-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 267.083 Da
Monoisotopic Mass: 3.6
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]+	268.09028	159.1
[M+Na]+	290.07222	169.7
[M-H]-	266.07572	165.8
[M+NH4]+	285.11682	174.1
[M+K]+	306.04616	163.6
[M+H-H2O]+	250.08026	149.9
[M+HCOO]-	312.08120	176.7
[M+CH3COO]-	326.09685	171.4
[M+Na-2H]-	288.05767	161.6
[M]+	267.08245	161.4
[M]-	267.08355	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.