Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C14H11Br2N/c1-7-3-9-10-4-8(2)6-12(16)14(10)17-13(9)11(15)5-7/h3-6,17H,1-2H3
SMILES Cc1cc(Br)c2c(c1)c1cc(C)cc(c1[nH]2)Br
InChI Key CZVJRHMKDPDECE-UHFFFAOYSA-N
Exact Mass 353.052 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CZVJRHMKDPDECE-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/CZVJRHMKDPDECE-UHFFFAOYSA-N/CHMO0000604
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-09
Related Molecule
  • 1,8-dibromo-3,6-dimethyl-9H-carbazole
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : FAS-R114A

    date : 20240815

    starting time : 21.25 h

    label : FAS-339

    id : 316961

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    12091405 PubChem
    DTXSID20477396 EPA CompTox Dashboard
    SCHEMBL20481891 SureChEMBL
    J2.126.597G Nikkaji
    The data in this table is sourced from UniChem at EBI.