Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILES Clc1ccc2c(n1)cccc2
InChI Key OFUFXTHGZWIDDB-UHFFFAOYSA-N
Molecular Formula C9H6ClN
Exact Mass 163.604 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OFUFXTHGZWIDDB-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/OFUFXTHGZWIDDB-UHFFFAOYSA-N/CHMO0000470
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:03:43.847586
MetadataModified 2024-09-08T02:03:43.847592
MetadataPublished 2023-12-07
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
16056731 PubChem: Thomson Pharma
SCHEMBL7252 SureChEMBL
15847-17-3 ACToR
612-62-4 ACToR
UX7RIN8GEW FDA SRS
CHEMBL2042580 ChEMBL
490994 eMolecules
CB5403688 ChemicalBook
HMDB0245080 Human Metabolome Database
J95.371G Nikkaji
ZINC000000262512 ZINC
CHLQUI CCDC
DTXSID8060612 EPA CompTox Dashboard
11928 PubChem
MCULE-6326506035 Mcule
20054362 NMRShiftDB
The data in this table is sourced from UniChem at EBI.