Dataset

2759-55-9.dept

2759-55-9

Chemical Information

molecular Image
InChI InChI=1S/C10H13NO/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)
SMILES CCC(=O)NC1=CC=C(C)C=C1
InChI Key XWSRKIHDBLVVQU-UHFFFAOYSA-N
Molecular Formula C10H13NO
Exact Mass 163.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s61.d285
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D285
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • N-(4-methylphenyl)propanamide
    • Field Value
    Measurement Technique distortionless enhancement with polarization transfer
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003

    Temperature : 300 K

    magnetic field strength : 11.74384401652673 Tesla

    number of scans : 512 scans

    nuclear magnetic resonance pulse sequence : dept135

    Spectral Width : 199.274224510287

    number of data points : 65536 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    SCHEMBL2625088 SureChEMBL
    4338547 eMolecules
    46489855 PubChem: Thomson Pharma
    2759-55-9 ACToR
    ZINC000000400034 ZINC
    J1.188.700G Nikkaji
    40055401 NMRShiftDB
    235816 PubChem
    MCULE-6249366258 Mcule
    The data in this table is sourced from UniChem at EBI.