Dataset

(E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ00293359 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-EQ00293359
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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
    ZINC000013827936 ZINC
    24246 Brenda
    SCHEMBL21214 SureChEMBL
    15196700 PubChem: Thomson Pharma
    16156791 PubChem: Thomson Pharma
    205510-53-8 ACToR
    210880-92-5 ACToR
    2V9906ABKQ FDA SRS
    60027798 NMRShiftDB
    PD126544 ProbesDrugs
    clothianidin Atlas
    17498218 eMolecules
    HMDB0250370 Human Metabolome Database
    86287519 PubChem
    DTXSID2034465 EPA CompTox Dashboard
    CB92464191 ChemicalBook
    YEDPAZ CCDC
    50486231 BindingDB
    135779804 PubChem
    213027 PubChem
    135529435 PubChem
    CB2206079 ChemicalBook
    CHEMBL259727 ChEMBL
    39178 ChEBI
    39177 ChEBI
    C18508 KEGG Ligand
    CT4 PDBe
    The data in this table is sourced from UniChem at EBI.