Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0001146
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:57:27.713347
MetadataModified	2024-09-23T09:25:18.688288
MetadataPublished	2024-07-01

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : CCP-3707 DMSO date : 20240608 starting time : 22.05 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.