Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C9H10Br2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,5-6H2,1H3
SMILES BrCc1cc(CBr)cc(c1)C
InChI Key AKDWRXXKHRUFMS-UHFFFAOYSA-N
Exact Mass 277.984 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AKDWRXXKHRUFMS-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/AKDWRXXKHRUFMS-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-09
Related Molecule
  • 1,3-bis(bromomethyl)-5-methylbenzene
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-05-23

    starting time : 18:04:05 UTC

    creator : Simone Gräßle

    label : CCP-3704

    id : 369525

    Solvent : CDCl3

    temperature : 297.992701196346 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    2261460 surechembl
    316162 pubchem
    Molport-001-766-439 molport
    The data in this table is sourced from UniChem at EBI.