CID 853584

6-amino-2-mercaptobenzothiazole

Structural Information

Molecular Formula

C₇H₆N₂S₂

SMILES

C1=CC2=C(C=C1N)SC(=S)N2

InChI

InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)

InChIKey

IDPNFKLUBIKHSW-UHFFFAOYSA-N

Compound name

6-amino-3H-1,3-benzothiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 1014
Patents: 181.99724 Da
Monoisotopic Mass: 1.7
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]+	183.00452	130.0
[M+Na]+	204.98646	142.6
[M-H]-	180.98996	132.7
[M+NH4]+	200.03106	151.9
[M+K]+	220.96040	136.1
[M+H-H2O]+	164.99450	125.6
[M+HCOO]-	226.99544	144.3
[M+CH3COO]-	241.01109	144.0
[M+Na-2H]-	202.97191	133.3
[M]+	181.99669	130.9
[M]-	181.99779	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe