CID 677540

4,5-diphenyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₁₄H₁₁N₃S

SMILES

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

InChI

InChI=1S/C14H11N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1-10H,(H,16,18)

InChIKey

QGTQPTZBBLHLBV-UHFFFAOYSA-N

Compound name

3,4-diphenyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 949
Patents: 253.06737 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]+	254.07465	154.9
[M+Na]+	276.05659	171.0
[M+NH4]+	271.10119	163.7
[M+K]+	292.03053	162.3
[M-H]-	252.06009	160.0
[M+Na-2H]-	274.04204	165.5
[M]+	253.06682	159.2
[M]-	253.06792	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe