Dataset

correlation spectroscopy (COSY)

Chemical Info

InChI	InChI=1S/C8H7BrO3/c1-4(10)7-6(11)3-2-5(9)8(7)12/h2-3,11-12H,1H3
SMILES	CC(=O)c1c(O)ccc(c1O)Br
InChI Key	MZSDKOBKEFEBJF-UHFFFAOYSA-N
Exact Mass	231.043 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000599
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:35:40.248765
MetadataModified	2024-09-23T09:26:55.624769
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : SG-V4068(3-7) date : 20231219 starting time : 14.03 h instrument : spect label : SG-3473 id : 288946 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL9753563	SureChEMBL
5314954	PubChem
The data in this table is sourced from UniChem at EBI.