Dataset

Michler`s ketone

This MassBank record with Accession MSBNK-UFZ-UF414402 contains the MS2 mass spectrum of Michler`s ketone with the InChIkey VVBLNCFGVYUYGU-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
SMILES CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C
InChI Key VVBLNCFGVYUYGU-UHFFFAOYSA-N
Molecular Formula C17H20N2O
Exact Mass 268.158 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF414402
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:53:53.965286
MetadataModified 2025-02-09T19:47:10.345938
MetadataPublished 2017-01-05
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL15137 ChEMBL
C19266 KEGG Ligand
82347 ChEBI
ZINC000000056456 ZINC
J4.330C Nikkaji
GEXHOK CCDC
DTXSID2020894 EPA CompTox Dashboard
CB1703263 ChemicalBook
MCULE-5301682464 Mcule
20123961 NMRShiftDB
7031 PubChem
3Z2SN6B347 FDA SRS
14750459 PubChem: Thomson Pharma
90-94-8 ACToR
SCHEMBL36517 SureChEMBL
482071 eMolecules
The data in this table is sourced from UniChem at EBI.