Dataset

Neburon; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01128455 contains the MS2 mass spectrum of Neburon with the InChIkey CCGPUGMWYLICGL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
SMILES CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
InChI Key CCGPUGMWYLICGL-UHFFFAOYSA-N
Molecular Formula C12H16Cl2N2O
Exact Mass 274.064 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-EQ01128455
Version
Author
Maintainer
Language
MetadataPublished 2023-04-27
Related Molecule
  • 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-2299860522 Mcule
    500937 eMolecules
    11145 PubChem
    4MXN71654X FDA SRS
    16228662 PubChem: Thomson Pharma
    SCHEMBL27181 SureChEMBL
    555-37-3 ACToR
    C11188 KEGG Ligand
    CHEMBL75410 ChEMBL
    SCHEMBL22130354 SureChEMBL
    DTXSID4042200 EPA CompTox Dashboard
    J1.619E Nikkaji
    7491 ChEBI
    ZINC000001532184 ZINC
    The data in this table is sourced from UniChem at EBI.