CID 2723842

5-chloro-2-mercaptobenzothiazole

Structural Information

Molecular Formula

C₇H₄ClNS₂

SMILES

C1=CC2=C(C=C1Cl)NC(=S)S2

InChI

InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

InChIKey

NKYDKCVZNMNZCM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 30
References: 1722
Patents: 200.94737 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]+	201.95465	135.9
[M+Na]+	223.93659	150.6
[M+NH4]+	218.98119	146.7
[M+K]+	239.91053	140.5
[M-H]-	199.94009	138.8
[M+Na-2H]-	221.92204	141.9
[M]+	200.94682	140.2
[M]-	200.94792	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe