Dataset

Michler`s ketone; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF414402 contains the MS2 mass spectrum of Michler`s ketone with the InChIkey VVBLNCFGVYUYGU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
SMILES CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C
InChI Key VVBLNCFGVYUYGU-UHFFFAOYSA-N
Molecular Formula C17H20N2O
Exact Mass 268.158 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-UFZ-UF414402
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MetadataPublished 2017-01-05
Related Molecule
  • bis[4-(dimethylamino)phenyl]methanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL15137 ChEMBL
    C19266 KEGG Ligand
    82347 ChEBI
    ZINC000000056456 ZINC
    J4.330C Nikkaji
    GEXHOK CCDC
    DTXSID2020894 EPA CompTox Dashboard
    CB1703263 ChemicalBook
    MCULE-5301682464 Mcule
    20123961 NMRShiftDB
    7031 PubChem
    3Z2SN6B347 FDA SRS
    14750459 PubChem: Thomson Pharma
    90-94-8 ACToR
    SCHEMBL36517 SureChEMBL
    482071 eMolecules
    The data in this table is sourced from UniChem at EBI.