Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
SMILES	COC(=O)CCBr
InChI Key	KQEVIFKPZOGBMZ-UHFFFAOYSA-N
Exact Mass	167.001 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/KQEVIFKPZOGBMZ-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/KQEVIFKPZOGBMZ-UHFFFAOYSA-N/CHMO0000595
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:03:59.334182
MetadataModified	2024-09-23T09:22:10.775624
MetadataPublished	2024-02-20

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3670 Date : 20240123 Start time : 18.44 h Instrument : spect Label : JAL-2 ID : 111229 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
J205.497C	Nikkaji
20072296	NMRShiftDB
MCULE-3565567444	Mcule
DTXSID6063010	EPA CompTox Dashboard
ZINC000001666985	ZINC
SCHEMBL28699	SureChEMBL
CB9362390	ChemicalBook
76934	PubChem
Y803CH1P4W	FDA SRS
16947035	PubChem: Thomson Pharma
3395-91-3	ACToR
486177	eMolecules
The data in this table is sourced from UniChem at EBI.