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/C12H6Br2S/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H
SMILES Brc1ccc2c(c1)c1cc(Br)ccc1s2
InChI Key WNEXSUAHKVAPFK-UHFFFAOYSA-N
Molecular Formula C12H6Br2S
Exact Mass 342.049 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WNEXSUAHKVAPFK-UHFFFAOYSA-N/CHMO0000595.1
License URL
Source https://www.chemotion-repository.net/inchikey/WNEXSUAHKVAPFK-UHFFFAOYSA-N/CHMO0000595.1
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-25T11:56:51.743934
MetadataModified 2025-02-25T12:03:40.610552
MetadataPublished
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 298.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : Apr12-2021

Date : 20210413

Start time : 5.04 h

Instrument : Avance NEO

Label : HT-624

ID : 209460

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
631120 PubChem
J356.433I Nikkaji
1061960 eMolecules
SCHEMBL216673 SureChEMBL
16537415 PubChem: Thomson Pharma
CB4158068 ChemicalBook
MCULE-3944806867 Mcule
ZINC000002173237 ZINC
DTXSID40348155 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.