Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C7H5FN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
SMILES N#Cc1ccc(cc1N)F
InChI Key CBXKVIFVKCNVGJ-UHFFFAOYSA-N
Exact Mass 136.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CBXKVIFVKCNVGJ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/CBXKVIFVKCNVGJ-UHFFFAOYSA-N/CHMO0000595
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-09-12
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-09-11

Start time : 22:41:56 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : SVS-3996

ID : 386659

Solvent : CDCl3

Temperature : 298.002282759518 K K

Puls programme : zgpg30

Number of scans : 4096

Instrument : Avance NEO 400

Name : TopSpin

Date : 2025-09-11

Start time : 18:41:04 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : SVS-3996

ID : 386659

Solvent : DMSO

Temperature : 297.999378348181 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
MCULE-1863134491 Mcule
9942158 PubChem
14916064 PubChem: Thomson Pharma
SCHEMBL404482 SureChEMBL
18604342 eMolecules
CB11263751 ChemicalBook
ZINC000016159342 ZINC
J2.267.840J Nikkaji
DTXSID80433079 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.