correlation spectroscopy (COSY)

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Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

InChI	InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
SMILES	Cc1cccc(n1)C(=O)C
InChI Key	FPQMUQPPAYCAME-UHFFFAOYSA-N
Molecular Formula	C8H9NO
Exact Mass	135.163 g/mol

Data and Resources

correlation spectroscopy (COSY)HTML
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Metadata Information

Field	Value
DOI	10.14272/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000599
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-02-04T13:30:23.294988
MetadataModified	2025-02-05T14:33:26.910162
MetadataPublished	2025-01-30
Related Molecule

Data-Source Molecule ID	Data-Source
179151	ChEBI
6940-57-4	ACToR
6216333	eMolecules
HMDB0037072	Human Metabolome Database
CB1769607	ChemicalBook
SCHEMBL247491	SureChEMBL
138872	PubChem
ZINC000001690027	ZINC
J2.275.815B	Nikkaji
DTXSID90219528	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : CCP-3815 date : 20250129 starting time : 14.30 h instrument : spect label : CCP-3633 id : 341691 Solvent : chloroform-D1 (CDCl3)