Dataset

4-CPA

This MassBank record with Accession MSBNK-Waters-WA000173 contains the MS2 mass spectrum of 4-CPA with the InChIkey SODPIMGUZLOIPE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
SMILES OC(=O)COc(c1)ccc(Cl)c1
InChI Key SODPIMGUZLOIPE-UHFFFAOYSA-N
Molecular Formula C8H7ClO3
Exact Mass 186.008 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000173
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:45:45.444589
MetadataModified 2024-01-11T22:45:45.590100
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C07088 KEGG Ligand
CHEMBL178018 ChEMBL
1808 ChEBI
440195 eMolecules
ZINC000008403210 ZINC
DTXSID9034282 EPA CompTox Dashboard
CB7189313 ChemicalBook
94595 Brenda
26229 PubChem
PD159963 ProbesDrugs
15195265 PubChem: Thomson Pharma
122-88-3 ACToR
4EMM3U5P3K FDA SRS
SCHEMBL40485 SureChEMBL
J2.495C Nikkaji
MCULE-9539789488 Mcule
HMDB0246399 Human Metabolome Database
CLPOAC CCDC
The data in this table is sourced from UniChem at EBI.