CID 218520

4-(4-bromophenyl)-1,2,3-thiadiazole

Structural Information

Molecular Formula

C₈H₅BrN₂S

SMILES

C1=CC(=CC=C1C2=CSN=N2)Br

InChI

InChI=1S/C8H5BrN2S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H

InChIKey

HGWOTVRPRHVJQK-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)thiadiazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 12
Patents: 239.93568 Da
Monoisotopic Mass: 3.1
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]+	240.942956	132.3
[M+Na]+	262.924898	147.1
[M-H]-	238.928404	140.4
[M+NH4]+	257.969503	154.1
[M+K]+	278.898838	135.6
[M+H-H2O]+	222.932940	132.6
[M+HCOO]-	284.933881	150.4
[M+CH3COO]-	298.949531	148.9
[M+Na-2H]-	260.910346	139.0
[M]+	239.93513142	153.0
[M]-	239.93622858	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe