Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
SMILES COC(=O)CCBr
InChI Key KQEVIFKPZOGBMZ-UHFFFAOYSA-N
Exact Mass 167.001 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KQEVIFKPZOGBMZ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KQEVIFKPZOGBMZ-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-20
Related Molecule
  • methyl 3-bromopropanoate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3670

    date : 20240124

    starting time : 9.52 h

    label : JAL-2

    id : 111229

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3670

    date : 20240125

    starting time : 16.31 h

    label : JAL-2

    id : 111229

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL28699 SureChEMBL
    20072296 NMRShiftDB
    CB9362390 ChemicalBook
    76934 PubChem
    486177 eMolecules
    Y803CH1P4W FDA SRS
    16947035 PubChem: Thomson Pharma
    3395-91-3 ACToR
    ZINC000001666985 ZINC
    MCULE-3565567444 Mcule
    DTXSID6063010 EPA CompTox Dashboard
    J205.497C Nikkaji
    The data in this table is sourced from UniChem at EBI.