Dataset

2759-55-9[cosy.dx]

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.d288
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D288
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • N-(4-methylphenyl)propanamide
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : Aceton

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

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

    Temperature : 300 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosygs

    Spectral Width : [9.99735568772369, 9.99735568772369]

    number of data points : [2048, 512] points

    relaxation time measurement : 1.5 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.