Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C21H22P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
SMILES CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key XMQSELBBYSAURN-UHFFFAOYSA-M
Molecular Formula C21H22BrP
Exact Mass 385.277 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XMQSELBBYSAURN-UHFFFAOYSA-M/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XMQSELBBYSAURN-UHFFFAOYSA-M/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-05
Related Molecule
  • triphenyl(propyl)phosphanium;bromide
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SVS-CCP-390

    Date : 20240411

    Start time : 11.53 h

    Label : CCP-376

    ID : 137612

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Title : SVS-CCP-390

    Date : 20240411

    Start time : 12.28 h

    Label : CCP-376

    ID : 137612

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL3334701 chembl
    164032 surechembl
    80374 pubchem
    The data in this table is sourced from UniChem at EBI.