Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H5NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-4H,(H,9,10,11);/q;+1/p-1
SMILES	O=C1[N-]C(=O)c2c1cccc2.[K+]
InChI Key	FYRHIOVKTDQVFC-UHFFFAOYSA-M
Exact Mass	185.221 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0000595
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:57:25.568556
MetadataModified	2024-09-23T09:25:18.420658
MetadataPublished	2024-07-01

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 512 Title : CCP-3707 CDCl3 Date : 20240608 Start time : 5.10 h Instrument : spect Label : JAL-45 ID : 118089 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3707 DMSO Date : 20240608 Start time : 21.26 h Instrument : spect Label : JAL-45 ID : 118089 Solvent : DMSO

Data-Source Molecule ID	Data-Source
23691984	PubChem
X6KKA27DIL	FDA SRS
J62.971E	Nikkaji
CHEMBL3183390	ChEMBL
SCHEMBL9230	SureChEMBL
CB9265842	ChemicalBook
DTXSID5027358	EPA CompTox Dashboard
484211	eMolecules
29781461	eMolecules
3356745	PubChem
16008481	PubChem: Thomson Pharma
15219749	PubChem: Thomson Pharma
1074-82-4	ACToR
The data in this table is sourced from UniChem at EBI.