CID 16038318

6,7-dihydroxy-2-mercaptobenzothiazole

Structural Information

Molecular Formula

C₇H₅NO₂S₂

SMILES

C1=CC(=C(C2=C1NC(=S)S2)O)O

InChI

InChI=1S/C7H5NO2S2/c9-4-2-1-3-6(5(4)10)12-7(11)8-3/h1-2,9-10H,(H,8,11)

InChIKey

MAUQVWNRJMKSFW-UHFFFAOYSA-N

Compound name

6,7-dihydroxy-3H-1,3-benzothiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 198.97617 Da
Monoisotopic Mass: 1.6
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]+	199.98345	133.7
[M+Na]+	221.96539	146.5
[M-H]-	197.96889	134.5
[M+NH4]+	217.00999	154.1
[M+K]+	237.93933	139.8
[M+H-H2O]+	181.97343	130.2
[M+HCOO]-	243.97437	145.1
[M+CH3COO]-	257.99002	147.0
[M+Na-2H]-	219.95084	136.2
[M]+	198.97562	135.9
[M]-	198.97672	135.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.