Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C8H7Br3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3H,4-5H2
SMILES	BrCc1ccc(c(c1)Br)CBr
InChI Key	QOTLBTLQTHPRIW-UHFFFAOYSA-N
Exact Mass	342.853 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QOTLBTLQTHPRIW-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/QOTLBTLQTHPRIW-UHFFFAOYSA-N/CHMO0000604
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:28:38.360575
MetadataModified	2024-09-23T09:23:21.315391
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 298.0 K PULPROG : hsqcedetgpsisp2.3 number of scans : 4 scans title : Jan19-2024 date : 20240120 starting time : 22.31 h instrument : Avance NEO label : KT-660 id : 291403 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
19900-52-8	ACToR
262239	PubChem
7415970	eMolecules
ZINC000001621359	ZINC
DTXSID70294272	EPA CompTox Dashboard
CB93204327	ChemicalBook
VEJRAF	CCDC
J3.165.921C	Nikkaji
SCHEMBL3373171	SureChEMBL
The data in this table is sourced from UniChem at EBI.