Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H10BrN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
SMILES CNCc1cccc(c1)Br
InChI Key QCEANFBGRBLXHN-UHFFFAOYSA-N
Exact Mass 200.076 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QCEANFBGRBLXHN-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QCEANFBGRBLXHN-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-26
Related Molecule
  • 1-(3-bromophenyl)-N-methylmethanamine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : JAL-CCP-3704 (DMSO)

    date : 20240214

    starting time : 9.55 h

    label : JAL-3

    id : 112163

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : JAL-CCP-3704 (CDCl3)

    date : 20240214

    starting time : 10.02 h

    label : JAL-3

    id : 112163

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL1183004 chembl
    29455232 surechembl
    662360 surechembl
    457588 pubchem
    DTXSID80217694 comptox
    Molport-000-935-460 molport
    The data in this table is sourced from UniChem at EBI.