Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H11BrO5/c1-7(14)17-9-3-4-10(11(16)6-13)12(5-9)18-8(2)15/h3-5H,6H2,1-2H3
SMILES	BrCC(=O)c1ccc(cc1OC(=O)C)OC(=O)C
InChI Key	CHFUQFPYYGWTKR-UHFFFAOYSA-N
Molecular Formula	C12H11BrO5
Exact Mass	315.117 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CHFUQFPYYGWTKR-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/CHFUQFPYYGWTKR-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:35:20.505511
MetadataModified	2024-09-08T04:35:20.505515
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL11015630	SureChEMBL
12746017	PubChem
The data in this table is sourced from UniChem at EBI.