Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

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/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/AKDWRXXKHRUFMS-UHFFFAOYSA-N/CHMO0000604
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 single quantum coherence
    Measurement Variables
    date : 2025-05-23

    starting time : 17:29:39 UTC

    creator : Simone Gräßle

    label : CCP-3704

    id : 369525

    Solvent : CDCl3

    temperature : 298.070611281884 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CB3226764 ChemicalBook
    DTXSID10311477 EPA CompTox Dashboard
    J1.064.023G Nikkaji
    ZINC000000164079 ZINC
    19294-04-3 ACToR
    15962522 PubChem: Thomson Pharma
    SCHEMBL2261460 SureChEMBL
    884788 eMolecules
    316162 PubChem
    MCULE-2612128115 Mcule
    The data in this table is sourced from UniChem at EBI.