Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C7H6BrFO/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
SMILES COc1c(F)cccc1Br
InChI Key RLSQPLJXDTXSCL-UHFFFAOYSA-N
Exact Mass 205.024 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RLSQPLJXDTXSCL-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/RLSQPLJXDTXSCL-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-22
Related Molecule
  • 1-bromo-3-fluoro-2-methoxybenzene
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-11-18

    starting time : 18:32:22 UTC

    creator : Simone Gräßle

    label : CCP-3768

    id : 396251

    Solvent : CDCl3

    temperature : 298.05345429533 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CB6371173 ChemicalBook
    SCHEMBL589662 SureChEMBL
    24749440 PubChem: Thomson Pharma
    845829-94-9 ACToR
    DTXSID00582876 EPA CompTox Dashboard
    ZINC000002541530 ZINC
    16102688 PubChem
    The data in this table is sourced from UniChem at EBI.