CID 853332

39631-33-9

Structural Information

Molecular Formula

C₈H₆BrN₃S

SMILES

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

InChI

InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)

InChIKey

XWHAVZKPVJXNCK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 254.94658 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]+	255.95386	140.0
[M+Na]+	277.93580	144.0
[M+NH4]+	272.98040	144.4
[M+K]+	293.90974	143.9
[M-H]-	253.93930	140.3
[M+Na-2H]-	275.92125	144.0
[M]+	254.94603	139.7
[M]-	254.94713	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe