Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H 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
Exact Mass 204.291 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0001150
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:58:52.544871
MetadataModified 2024-09-23T09:25:24.007056
MetadataPublished 2024-07-01
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : CCP-3744

date : 20240608

starting time : 15.02 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
DTXSID70649884 EPA CompTox Dashboard
ZINC000014807384 ZINC
The data in this table is sourced from UniChem at EBI.