Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
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
Molecular Formula C11H12N2S
Exact Mass 204.291 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:30:59.165505
MetadataModified 2025-02-05T14:33:48.314108
MetadataPublished 2025-01-31
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

Title : X27932

Date : 20250129

Starting time : 11.40 h

instrument : spect

label : SGV-4540

id : 131532

Solvent used for referencing : chloroform-D1 (CDCl3)

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