Dataset

(E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ00293351 contains the MS2 mass spectrum of (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine with the InChIkey PGOOBECODWQEAB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
SMILES CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O
InChI Key PGOOBECODWQEAB-UHFFFAOYSA-N
Molecular Formula C6H8ClN5O2S
Exact Mass 249.009 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00293351
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MetadataPublished 2024-06-14
Related Molecule
  • 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:39177 chebi
    CHEBI:39178 chebi
    CT4 rcsb_pdb
    CHEMBL259727 chembl
    14273626 surechembl
    21214 surechembl
    21215 surechembl
    237824 surechembl
    312742 surechembl
    135529435 pubchem
    135779804 pubchem
    213027 pubchem
    86287519 pubchem
    2V9906ABKQ fdasrs
    PD126544 probes_and_drugs
    YEDPAZ CCDC
    24246 brenda
    CT4 - Ideal conformer pdbe
    HMDB0250370 hmdb
    Molport-044-181-320 molport
    Molport-053-120-620 molport
    Molport-053-177-847 molport
    50486231 bindingdb
    The data in this table is sourced from UniChem at EBI.