Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H11NS/c1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11/h2-9H,1H3
SMILES Cc1ccc2c(c1)sc(n2)c1ccccc1
InChI Key NNXGMQKTMUWZBW-UHFFFAOYSA-N
Molecular Formula C14H11NS
Exact Mass 225.309 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NNXGMQKTMUWZBW-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source https://www.chemotion-repository.net/inchikey/NNXGMQKTMUWZBW-UHFFFAOYSA-N/CHMO0000470.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:34:17.175993
MetadataModified 2024-09-07T17:09:21.804740
MetadataPublished 2020-02-28
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
4323794 PubChem
16350436 PubChem: Thomson Pharma
1055972 eMolecules
J1.516.167A Nikkaji
WESWAV CCDC
ZINC000000402244 ZINC
MCULE-5820459986 Mcule
SCHEMBL507097 SureChEMBL
The data in this table is sourced from UniChem at EBI.