Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H10BrNO2/c1-3-12-8(11)7-4-6(9)5(2)10-7/h4,10H,3H2,1-2H3
SMILES CCOC(=O)c1cc(c([nH]1)C)Br
InChI Key YMURTTOTBOWAQV-UHFFFAOYSA-N
Exact Mass 232.075 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YMURTTOTBOWAQV-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/YMURTTOTBOWAQV-UHFFFAOYSA-N/CHMO0000595
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-26
Related Molecule
  • ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-05-31

    Start time : 09:14:37 UTC

    Creator : Patrick Hofmann

    Label : PHF-172

    ID : 365016

    Solvent : CDCl3

    Temperature : 298.0005 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    58066105 PubChem
    SCHEMBL402033 SureChEMBL
    ZINC000095346850 ZINC
    CB53130710 ChemicalBook
    MCULE-2510531820 Mcule
    The data in this table is sourced from UniChem at EBI.