Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\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/CHMO0000595.1
License URL
Source https://www.chemotion-repository.net/inchikey/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:31:01.457524
MetadataModified 2025-02-05T14:33:50.138085
MetadataPublished 2025-01-31
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X27932

Date : 20250128

Start time : 19.03 h

Instrument : spect

Label : SGV-4540

ID : 131532

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : X27932

Date : 20250129

Start time : 9.00 h

Instrument : spect

Label : SGV-4540

ID : 131532

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.