Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
SMILES	BrC(c1ccc2c(c1)cccc2)Br
InChI Key	MJZLPJYZFMSVDU-UHFFFAOYSA-N
Exact Mass	299.989 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MJZLPJYZFMSVDU-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/MJZLPJYZFMSVDU-UHFFFAOYSA-N/CHMO0000604
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:46:54.872264
MetadataModified	2024-09-23T09:24:51.560663
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 : Jan12-2024 date : 20240113 starting time : 17.16 h instrument : Avance NEO label : KT-644 id : 290265 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
11150720	PubChem
SCHEMBL1538959	SureChEMBL
16229415	PubChem: Thomson Pharma
DTXSID40457054	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.