Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C5H3FIN/c6-5-4(7)2-1-3-8-5/h1-3H
SMILES Ic1cccnc1F
InChI Key WCDCAXVNBOLWNO-UHFFFAOYSA-N
Exact Mass 222.987 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WCDCAXVNBOLWNO-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/WCDCAXVNBOLWNO-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:31:28.495311
MetadataModified 2024-09-23T09:26:25.340401
MetadataPublished 2024-08-19
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : SG-CCP-3764

Date : 20240817

Start time : 18.43 h

Instrument : spect

Label : CCP-3583

ID : 321769

Solvent : chloroform-D1 (CDCl3)

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : SG-CCP-3764

Date : 20240817

Start time : 17.40 h

Instrument : spect

Label : CCP-3583

ID : 321769

Solvent : DMSO

Data-Source Molecule ID Data-Source
DTXSID60426560 EPA CompTox Dashboard
MCULE-1288525202 Mcule
ZINC000002384102 ZINC
J1.653.222C Nikkaji
MolPort-000-139-498 MolPort
CB5228823 ChemicalBook
7009501 PubChem
SCHEMBL320677 SureChEMBL
15900399 PubChem: Thomson Pharma
113975-22-7 ACToR
728265 eMolecules
The data in this table is sourced from UniChem at EBI.