Dataset

correlation spectroscopy (COSY)

Chemical Info

InChI	InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(7)6-10/h3-6H,1-2H3
SMILES	O=Cc1c(C)cccc1C
InChI Key	QOJQBWSZHCKOLL-UHFFFAOYSA-N
Exact Mass	134.175 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000599
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:05:33.343160
MetadataModified	2024-09-23T09:21:15.159446
MetadataPublished	2023-12-14

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : CCP-3685 date : 20231213 starting time : 8.50 h instrument : spect label : CCP-3515 id : 287603 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CB1347964	ChemicalBook
516283	eMolecules
14769368	PubChem: Thomson Pharma
1123-56-4	ACToR
SCHEMBL66979	SureChEMBL
J328.260K	Nikkaji
ZINC000002582001	ZINC
235947	Brenda
DTXSID40342693	EPA CompTox Dashboard
20040403	NMRShiftDB
583841	PubChem
MolPort-001-770-666	MolPort
The data in this table is sourced from UniChem at EBI.