Dataset

Thioguanine; LC-ESI-Q; MS; POS; 75 V, 90 V

This MassBank record with Accession MSBNK-Waters-WA002772 contains the MS mass spectrum of Thioguanine with the InChIkey WYWHKKSPHMUBEB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
SMILES C1=NC2=C(N1)C(=S)N=C(N2)N
InChI Key WYWHKKSPHMUBEB-UHFFFAOYSA-N
Molecular Formula C5H5N5S
Exact Mass 167.027 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002772
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-amino-7H-purine-6-thiol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00352 drugbank
    CHEBI:9555 chebi
    DX4 rcsb_pdb
    CHEMBL727 chembl
    183648 surechembl
    218891 surechembl
    3701 surechembl
    3702 surechembl
    94941 surechembl
    2723601 pubchem
    WIX31ZPX66 fdasrs
    6845 gtopdb
    PD001469 probes_and_drugs
    THGUAN CCDC
    1253 brenda
    14340 brenda
    229093 brenda
    229094 brenda
    29358 brenda
    29360 brenda
    45935 brenda
    51290 brenda
    DX4 pdbe
    HMDB0014496 hmdb
    Molport-000-929-106 molport
    Molport-001-813-204 molport
    Molport-003-665-495 molport
    Molport-003-984-174 molport
    Molport-039-134-532 molport
    50200099 bindingdb
    The data in this table is sourced from UniChem at EBI.