Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
SMILES	CCOC(=O)c1ccc(c(c1)N)Br
InChI Key	PPVXNRMIVXWQKP-UHFFFAOYSA-N
Exact Mass	244.085 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:34:25.602253
MetadataModified	2024-09-23T09:26:47.321485
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.1 K PULPROG : hsqcedetgp number of scans : 2 scans title : SG-V4163 (11-27) date : 20240315 starting time : 18.28 h instrument : spect label : SG-3590 id : 299000 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
SCHEMBL9119581	SureChEMBL
19919763	PubChem
ZINC000041086415	ZINC
MolPort-012-782-693	MolPort
The data in this table is sourced from UniChem at EBI.