Dataset

Simazine; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA002934 contains the MS mass spectrum of Simazine with the InChIkey ODCWYMIRDDJXKW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
SMILES CCNc(n1)nc(Cl)nc(NCC)1
InChI Key ODCWYMIRDDJXKW-UHFFFAOYSA-N
Molecular Formula C7H12ClN5
Exact Mass 201.078 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-WA002934
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-8279853852 Mcule
    CB3291467 ChemicalBook
    47581 Brenda
    PD150544 ProbesDrugs
    SG0C34SMY3 FDA SRS
    LSM-19997 LINCS
    5216 PubChem
    11141-20-1 ACToR
    SCHEMBL37774 SureChEMBL
    122-34-9 ACToR
    501392 eMolecules
    27496 ChEBI
    CHEMBL1605837 ChEMBL
    C11172 KEGG Ligand
    ZINC000000121575 ZINC
    PORJOX CCDC
    HMDB0258294 Human Metabolome Database
    J2.927K Nikkaji
    HY-B2046 MedChemExpress
    DTXSID4021268 EPA CompTox Dashboard
    14822286 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.