Dataset
mass spectrometry (MS)
Chemical Info
InChI | InChI=1S/C8H7BrO3/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3,10-11H,4H2 |
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SMILES | BrCC(=O)c1c(O)cccc1O |
InChI Key | NDRBKOJQTCWMGZ-UHFFFAOYSA-N |
Molecular Formula | C8H7BrO3 |
Exact Mass | 231.043 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000470 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000470 |
Version | |
Author | Simone Gräßle |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T04:36:36.247771 |
MetadataModified | 2024-09-08T04:36:36.247777 |
MetadataPublished | 2024-08-30 |
Field | Value |
---|---|
Measurement Technique | mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
ZINC000002511019 | ZINC |
53416597 | PubChem |
The data in this table is sourced from UniChem at EBI. |