Dataset

2-Mercaptobenzothiazole; LC-ESI-QTOF; MS2; 20 V

This MassBank record with Accession MSBNK-BAFG-CSL23111011318 contains the MS2 mass spectrum of 2-Mercaptobenzothiazole with the InChIkey YXIWHUQXZSMYRE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
SMILES C1=CC=C2C(=C1)NC(=S)S2
InChI Key YXIWHUQXZSMYRE-UHFFFAOYSA-N
Molecular Formula C7H5NS2
Exact Mass 166.986 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111011318
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • 1,3-benzothiazole-2-thiol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    697993 PubChem
    60022147 NMRShiftDB
    15171133 PubChem: Thomson Pharma
    15171134 PubChem: Thomson Pharma
    SCHEMBL23237 SureChEMBL
    149-30-4 ACToR
    112242-83-8 ACToR
    LSM-18993 LINCS
    5RLR54Z22K FDA SRS
    XO9 PDBe
    PD001223 ProbesDrugs
    525739 eMolecules
    1971961 eMolecules
    HMDB0030524 Human Metabolome Database
    CB2853123 ChemicalBook
    MTBLC34292 Metabolights
    ZINC000018098783 ZINC
    MCULE-4331370211 Mcule
    C14437 KEGG Ligand
    CHEMBL111654 ChEMBL
    34292 ChEBI
    J2.552F Nikkaji
    DTXSID1020807 EPA CompTox Dashboard
    HY-W017113 MedChemExpress
    2-MERCAPTOBENZOTHIAZOLE rxnorm
    50444459 BindingDB
    SBTHAZ CCDC
    DB11496 DrugBank
    7103 Brenda
    The data in this table is sourced from UniChem at EBI.