CID 689061

68468-95-1

Structural Information

Molecular Formula

C₈H₇ClN₄S

SMILES

C1=CC(=CC=C1C2=NNC(=S)N2N)Cl

InChI

InChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)

InChIKey

OBKJAIJYUZQJFR-UHFFFAOYSA-N

Compound name

4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 226.008 Da
Monoisotopic Mass: 1.5
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]+	227.01528	145.5
[M+Na]+	248.99722	159.2
[M+NH4]+	244.04182	153.5
[M+K]+	264.97116	152.4
[M-H]-	225.00072	148.0
[M+Na-2H]-	246.98267	152.3
[M]+	226.00745	148.7
[M]-	226.00855	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe