Dataset

(Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-WANA098603B085PH contains the MS2 mass spectrum of (Benzothiazol-2-ylthio)methyl thiocyanate with the InChIkey TUBQDCKAWGHZPF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
SMILES N#CSCSC1=NC2=CC=CC=C2S1
InChI Key TUBQDCKAWGHZPF-UHFFFAOYSA-N
Molecular Formula C9H6N2S3
Exact Mass 237.969 g/mol

Data and Resources

Metadata Information

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Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-WANA098603B085PH
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MetadataPublished 2023-08-12
Related Molecule
  • 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1903976 chembl
    29352673 surechembl
    54175 surechembl
    30692 pubchem
    5GE166YVQV fdasrs
    PD098874 probes_and_drugs
    HMDB0245617 hmdb
    Molport-006-109-699 molport
    The data in this table is sourced from UniChem at EBI.