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
2
Annotation Hits

1
References

0
Patents

198.97617 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.983446 133.7
[M+Na]+ 221.965388 146.5
[M-H]- 197.968894 134.5
[M+NH4]+ 217.009993 154.1
[M+K]+ 237.939328 139.8
[M+H-H2O]+ 181.973430 130.2
[M+HCOO]- 243.974371 145.1
[M+CH3COO]- 257.990021 147.0
[M+Na-2H]- 219.950836 136.2
[M]+ 198.97562142 135.9
[M]- 198.97671858 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.