Dataset

3-Iodopropynyl butylcarbamate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU286801 contains the MS2 mass spectrum of 3-Iodopropynyl butylcarbamate with the InChIkey WYVVKGNFXHOCQV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)
SMILES CCCCNC(=O)OCC#CI
InChI Key WYVVKGNFXHOCQV-UHFFFAOYSA-N
Molecular Formula C8H12INO2
Exact Mass 280.991 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-Athens_Univ-AU286801
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MetadataPublished 2019-05-31
Related Molecule
  • 3-iodoprop-2-ynyl N-butylcarbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1893913 ChEMBL
    ZINC000001850357 ZINC
    TOYPUS CCDC
    DTXSID0028038 EPA CompTox Dashboard
    DB15666 DrugBank
    HMDB0246958 Human Metabolome Database
    3-IODO-2-PROPYNYLBUTYLCARBAMATE rxnorm
    J94.789J Nikkaji
    62097 PubChem
    PD126843 ProbesDrugs
    603P14DHEB FDA SRS
    83279 ChEBI
    104732-42-5 ACToR
    55406-53-6 ACToR
    14897575 PubChem: Thomson Pharma
    516904 eMolecules
    CB6334602 ChemicalBook
    SCHEMBL114369 SureChEMBL
    The data in this table is sourced from UniChem at EBI.