Dataset

Thiocyclam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU382502 contains the MS2 mass spectrum of Thiocyclam with the InChIkey DNVLJEWNNDHELH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3
SMILES CN(C)C1CSSSC1
InChI Key DNVLJEWNNDHELH-UHFFFAOYSA-N
Molecular Formula C5H11NS3
Exact Mass 181.005 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU382502
Version
Author
Maintainer
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MetadataPublished 2016-02-22
Related Molecule
  • N,N-dimethyltrithian-5-amine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4947 ChEBI
    CHEMBL1551939 ChEMBL
    C11473 KEGG Ligand
    DTXSID9047209 EPA CompTox Dashboard
    HMDB0259009 Human Metabolome Database
    J1.882A Nikkaji
    CB41177385 ChemicalBook
    ZINC000000967835 ZINC
    35970 PubChem
    9YQ0903F7V FDA SRS
    31895-21-3 ACToR
    SCHEMBL27258 SureChEMBL
    16936129 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.