Dataset

4-Isopropylantipyrine

This MassBank record with Accession MSBNK-Athens_Univ-AU227205 contains the MS2 mass spectrum of 4-Isopropylantipyrine with the InChIkey PXWLVJLKJGVOKE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
SMILES	Cc1c(c(=O)n(n1C)c2ccccc2)C(C)C
InChI Key	PXWLVJLKJGVOKE-UHFFFAOYSA-N
Molecular Formula	C14H18N2O
Exact Mass	230.142 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU227205
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:47:55.067256
MetadataModified	2024-01-11T09:47:55.214385
MetadataPublished	2018-12-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL28318	ChEMBL
135538	ChEBI
BAQJEK	CCDC
HMDB0256846	Human Metabolome Database
2309	DrugCentral
DTXSID6023529	EPA CompTox Dashboard
ISOPROPYLANTIPYRINE	clinicaltrials
HY-A0273	MedChemExpress
PROPYPHENAZONE	rxnorm
J825G	Nikkaji
PROPYPHENAZONE	DailyMed
20208648	NMRShiftDB
MCULE-8150765163	Mcule
902363	eMolecules
3778	PubChem
PD013521	ProbesDrugs
OED8FV75PY	FDA SRS
14773798	PubChem: Thomson Pharma
479-92-5	ACToR
12542-35-7	ACToR
SCHEMBL23393	SureChEMBL
DB13524	DrugBank
CB5193729	ChemicalBook
ZINC000000049151	ZINC
The data in this table is sourced from UniChem at EBI.