Dataset

5-Chloro-2-mercaptobenzoxazole; LC-ESI-QTOF; MS2; 20 V

This MassBank record with Accession MSBNK-BAFG-CSL2311108125 contains the MS2 mass spectrum of 5-Chloro-2-mercaptobenzoxazole with the InChIkey BOBIZYYFYLLRAH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
SMILES Clc1ccc2OC(=S)Nc2c1
InChI Key BOBIZYYFYLLRAH-UHFFFAOYSA-N
Molecular Formula C7H4ClNOS
Exact Mass 184.970 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311108125
Version
Author
Maintainer
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MetadataPublished 2023-11-10
Related Molecule
  • 5-chloro-1,3-benzoxazole-2-thiol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB5197565 ChemicalBook
    MCULE-7527631705 Mcule
    708870 PubChem
    53434-51-8 ACToR
    14968433 PubChem: Thomson Pharma
    SCHEMBL777690 SureChEMBL
    15612133 PubChem: Thomson Pharma
    22876-19-3 ACToR
    905669 eMolecules
    518731 eMolecules
    250815 Brenda
    5VM PDBe
    DTXSID10177419 EPA CompTox Dashboard
    ZINC000000349058 ZINC
    50290805 BindingDB
    J41.882J Nikkaji
    CHEMBL99703 ChEMBL
    The data in this table is sourced from UniChem at EBI.