Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/YMURTTOTBOWAQV-UHFFFAOYSA-N/CHMO0001146
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 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-05-31

    starting time : 09:51:23 UTC

    creator : Patrick Hofmann

    label : PHF-172

    id : 365016

    Solvent : CDCl3

    temperature : 298.0146 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    402033 surechembl
    58066105 pubchem
    Molport-028-599-718 molport
    The data in this table is sourced from UniChem at EBI.