CID 19824439

4-bromo-2-mercaptobenzothiazole

Structural Information

Molecular Formula

C₇H₄BrNS₂

SMILES

C1=CC2=C(C(=C1)Br)NC(=S)S2

InChI

InChI=1S/C7H4BrNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)

InChIKey

CNIJVNGILLYJHJ-UHFFFAOYSA-N

Compound name

4-bromo-3H-1,3-benzothiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 244.89685 Da
Monoisotopic Mass: 3.0
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]+	245.90413	121.7
[M+Na]+	267.88607	126.3
[M+NH4]+	262.93067	128.5
[M+K]+	283.86001	124.5
[M-H]-	243.88957	122.9
[M+Na-2H]-	265.87152	125.8
[M]+	244.89630	122.4
[M]-	244.89740	122.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe