Dataset

fast-atom bombardment mass spectrometry (FABMS)

Chemical Info

InChI	InChI=1S/C21H18BrNO4/c1-12(24)23-13-8-9-18(22)16(10-13)20(25)17-11-19(26-2)14-6-4-5-7-15(14)21(17)27-3/h4-11H,1-3H3,(H,23,24)
SMILES	COc1c(cc(c2c1cccc2)OC)C(=O)c1cc(ccc1Br)NC(=O)C
InChI Key	OPAWPZCMGGZOAK-UHFFFAOYSA-N
Molecular Formula	C21H18BrNO4
Exact Mass	428.276 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OPAWPZCMGGZOAK-UHFFFAOYSA-N/CHMO0000563
License URL
Source	https://www.chemotion-repository.net/inchikey/OPAWPZCMGGZOAK-UHFFFAOYSA-N/CHMO0000563
Version
Author	Janina Beck
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T03:14:30.741938
MetadataModified	2024-09-07T18:04:12.334433
MetadataPublished	2020-05-07

Field	Value
Measurement Technique	fast-atom bombardment mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
146035842	PubChem
UYUDOK	CCDC
The data in this table is sourced from UniChem at EBI.