CID 4408260

5-bromo-2-mercaptobenzothiazole

Structural Information

Molecular Formula

C₇H₄BrNS₂

SMILES

C1=CC2=C(C=C1Br)NC(=S)S2

InChI

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

InChIKey

OKHQGCOLOHTELL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 75
Patents: 244.89685 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]+	245.90413	123.9
[M+Na]+	267.88607	141.2
[M-H]-	243.88957	130.4
[M+NH4]+	262.93067	148.0
[M+K]+	283.86001	127.3
[M+H-H2O]+	227.89411	126.6
[M+HCOO]-	289.89505	136.9
[M+CH3COO]-	303.91070	140.9
[M+Na-2H]-	265.87152	130.3
[M]+	244.89630	145.2
[M]-	244.89740	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe