Dataset
infrared absorption spectroscopy (IR)
Chemical Info
InChI | InChI=1S/C12H11BrO5/c1-7(14)17-10-4-3-5-11(18-8(2)15)12(10)9(16)6-13/h3-5H,6H2,1-2H3 |
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SMILES | BrCC(=O)c1c(cccc1OC(=O)C)OC(=O)C |
InChI Key | MNINUXVBVLVPGN-UHFFFAOYSA-N |
Molecular Formula | C12H11BrO5 |
Exact Mass | 315.117 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000630 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/MNINUXVBVLVPGN-UHFFFAOYSA-N/CHMO0000630 |
Version | |
Author | Simone Gräßle |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T04:37:24.991080 |
MetadataModified | 2024-09-08T04:37:24.991085 |
MetadataPublished | 2024-08-30 |
Field | Value |
---|---|
Measurement Technique | infrared absorption spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
11381474 | PubChem |
16475334 | PubChem: Thomson Pharma |
SCHEMBL5707733 | SureChEMBL |
J1.683.090I | Nikkaji |
The data in this table is sourced from UniChem at EBI. |