CID 689099

26028-65-9

Structural Information

Molecular Formula

C₈H₆ClN₃S

SMILES

C1=CC(=CC=C1C2=NC(=S)NN2)Cl

InChI

InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)

InChIKey

NHEHIODVWGKDFV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 23
Patents: 210.9971 Da
Monoisotopic Mass: 2.5
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]+	212.00438	142.0
[M+Na]+	233.98632	156.4
[M+NH4]+	229.03092	150.4
[M+K]+	249.96026	149.0
[M-H]-	209.98982	143.9
[M+Na-2H]-	231.97177	149.1
[M]+	210.99655	145.2
[M]-	210.99765	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe