Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
SMILES OC(=O)c1cccc(c1Br)C(=O)O
InChI Key LOICBODWTPYJIW-UHFFFAOYSA-N
Exact Mass 245.027 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LOICBODWTPYJIW-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/LOICBODWTPYJIW-UHFFFAOYSA-N/CHMO0001150
Version
Author Janine Haug
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-16
Related Molecule
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL1116170 SureChEMBL
ZINC000003158512 ZINC
329530 PubChem
22433-91-6 ACToR
16921458 PubChem: Thomson Pharma
1958779 eMolecules
CHEMBL1717445 ChEMBL
CB81871470 ChemicalBook
J153.038K Nikkaji
ROWWAE CCDC
DTXSID30317219 EPA CompTox Dashboard
MCULE-4407450727 Mcule
The data in this table is sourced from UniChem at EBI.