Dataset

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

Chemical Info

InChI	InChI=1S/C12H9N3S/c1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9/h1-8,13H/b14-8+
SMILES	c1ccc([nH]1)/C=N/c1nc2c(s1)cccc2
InChI Key	MHSZCQKGNCQJGP-RIYZIHGNSA-N
Exact Mass	227.285 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MHSZCQKGNCQJGP-RIYZIHGNSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/MHSZCQKGNCQJGP-RIYZIHGNSA-N/CHMO0001146
Version
Author	Valentina Ferraro
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:19:16.366240
MetadataModified	2024-09-16T12:51:48.719411
MetadataPublished

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	temperature : 298.0 K PULPROG : hsqcedetgpsisp2.3 number of scans : 8 scans title : Oct27-2023-braese date : 20231027 starting time : 10.52 h instrument : spect label : VF-127 id : 106331 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
135607246	PubChem
CHEMBL4103506	ChEMBL
The data in this table is sourced from UniChem at EBI.