Dataset

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

Chemical Info

InChI	InChI=1S/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3
SMILES	CNCc1csc(n1)c1ccccc1
InChI Key	UGRXAOUDHZOHPF-UHFFFAOYSA-N
Exact Mass	204.291 g/mol

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0001146
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:59:02.895197
MetadataModified	2024-09-23T09:25:25.762186
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-3744 date : 20240608 starting time : 15.08 h instrument : spect label : JAL-48 id : 118093 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
26248854	PubChem
MCULE-4657058461	Mcule
1013102	eMolecules
SCHEMBL14416100	SureChEMBL
ZINC000014807384	ZINC
DTXSID70649884	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.