Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C4H9NO2/c1-4(6)5(2)7-3/h1-3H3
SMILES CON(C(=O)C)C
InChI Key OYVXVLSZQHSNDK-UHFFFAOYSA-N
Exact Mass 103.120 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OYVXVLSZQHSNDK-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/OYVXVLSZQHSNDK-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-22
Related Molecule
  • N-methoxy-N-methylacetamide
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-11-19

    Start time : 21:44:31 UTC

    Creator : Simone Gräßle

    Label : CCP-3767

    ID : 396245

    Solvent : DMSO

    Temperature : 297.999587944876 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-11-19

    Start time : 18:03:07 UTC

    Creator : Simone Gräßle

    Label : CCP-3767

    ID : 396245

    Solvent : CDCl3

    Temperature : 298.001264718431 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    218587 surechembl
    537505 pubchem
    Molport-000-156-812 molport
    The data in this table is sourced from UniChem at EBI.