Dataset

Pyrimidifen; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01139506 contains the MS2 mass spectrum of Pyrimidifen with the InChIkey ITKAIUGKVKDENI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
SMILES CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl
InChI Key ITKAIUGKVKDENI-UHFFFAOYSA-N
Molecular Formula C20H28ClN3O2
Exact Mass 377.187 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-EQ01139506
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MetadataPublished 2023-04-27
Related Molecule
  • 5-chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethylpyrimidin-4-amine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000002381599 ZINC
    6451139 PubChem
    SCHEMBL84281 SureChEMBL
    14779966 PubChem: Thomson Pharma
    I21MX86B4X FDA SRS
    105779-78-0 ACToR
    J1.029.416I Nikkaji
    DTXSID9057925 EPA CompTox Dashboard
    38604 ChEBI
    C18603 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.