Dataset

2-Ethylhexyl 2-Cyano-3,3-diphenylacrylate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU502601 contains the MS2 mass spectrum of 2-Ethylhexyl 2-Cyano-3,3-diphenylacrylate with the InChIkey FMJSMJQBSVNSBF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
SMILES CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
InChI Key FMJSMJQBSVNSBF-UHFFFAOYSA-N
Molecular Formula C24H27NO2
Exact Mass 361.204 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-AU502601
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MetadataPublished 2021-04-19
Related Molecule
  • 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1201147 ChEMBL
    HMDB0255910 Human Metabolome Database
    J8.358E Nikkaji
    3395 DrugCentral
    135526 ChEBI
    DTXSID9025299 EPA CompTox Dashboard
    MCULE-9077867311 Mcule
    5A68WGF6WM FDA SRS
    HY-A0087 MedChemExpress
    OCTOCRILENE clinicaltrials
    OCTOCRYLENE clinicaltrials
    OCTOCRYLENE DailyMed
    OCTOCRYLENE rxnorm
    74416 BindingDB
    22571 PubChem
    DB09535 DrugBank
    PD012322 ProbesDrugs
    14876870 PubChem: Thomson Pharma
    149984-83-8 ACToR
    SCHEMBL16483 SureChEMBL
    6197-30-4 ACToR
    506205 eMolecules
    CB3218114 ChemicalBook
    octocrylene DailyMed
    The data in this table is sourced from UniChem at EBI.