CID 745316

41421-19-6

Structural Information

Molecular Formula

C₈H₅BrN₂OS

SMILES

C1=CC(=CC=C1C2=NNC(=S)O2)Br

InChI

InChI=1S/C8H5BrN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)

InChIKey

IAUFUSRGSRXPQY-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-3H-1,3,4-oxadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 255.9306 Da
Monoisotopic Mass: 2.7
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]+	256.93788	135.8
[M+Na]+	278.91982	151.0
[M-H]-	254.92332	143.5
[M+NH4]+	273.96442	155.2
[M+K]+	294.89376	139.3
[M+H-H2O]+	238.92786	136.5
[M+HCOO]-	300.92880	152.0
[M+CH3COO]-	314.94445	151.9
[M+Na-2H]-	276.90527	141.9
[M]+	255.93005	156.2
[M]-	255.93115	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe