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/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)
SMILES Brc1cc(C(=O)O)c2c(c1)[nH]cc2
InChI Key LIXZNRVUWPYCNC-UHFFFAOYSA-N
Molecular Formula C9H6BrNO2
Exact Mass 240.053 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LIXZNRVUWPYCNC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LIXZNRVUWPYCNC-UHFFFAOYSA-N/CHMO0000595
Version
Author Niklas Krappel
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:10:39.932779
MetadataModified 2024-09-08T01:10:39.932785
MetadataPublished 2023-07-31
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CB6391548 ChemicalBook
MolPort-009-683-193 MolPort
ZINC000014984982 ZINC
DTXSID30646571 EPA CompTox Dashboard
8194609 eMolecules
24728916 PubChem
898746-91-3 ACToR
SCHEMBL16115819 SureChEMBL
The data in this table is sourced from UniChem at EBI.