Dataset

Molinate; ESI-QTOF; MS2; CE: 10; [M+H]+

This MassBank record with Accession MSBNK-AGILENT-AG000043 contains the MS2 mass spectrum of Molinate with the InChIkey DEDOPGXGGQYYMW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
SMILES CCSC(=O)N1CCCCCC1
InChI Key DEDOPGXGGQYYMW-UHFFFAOYSA-N
Molecular Formula C9H17NOS
Exact Mass 187.103 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-AGILENT-AG000043
Version
Author
Maintainer
Language
MetadataPublished 2023-02-17
Related Molecule
  • S-ethyl azepane-1-carbothioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1865916 ChEMBL
    C11086 KEGG Ligand
    J1.802C Nikkaji
    6964 ChEBI
    DTXSID6024206 EPA CompTox Dashboard
    CB4768126 ChemicalBook
    ZINC000004098992 ZINC
    62795 Brenda
    16653 PubChem
    SCHEMBL63895 SureChEMBL
    15438130 PubChem: Thomson Pharma
    2212-67-1 ACToR
    68N5G08DJQ FDA SRS
    31216724 eMolecules
    The data in this table is sourced from UniChem at EBI.