Dataset

Pratol

This MassBank record with Accession MSBNK-BS-BS003649 contains the MS2 mass spectrum of Pratol with the InChIkey SQVXWIUVAILQRH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
SMILES C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])([H])([H])[H]
InChI Key SQVXWIUVAILQRH-UHFFFAOYSA-N
Molecular Formula C16H12O4
Exact Mass 268.074 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003649
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:44.786516
MetadataModified 2024-01-11T12:34:44.943097
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL16751 ChEMBL
737233 eMolecules
5320693 PubChem
60025685 NMRShiftDB
PD120291 ProbesDrugs
14972131 PubChem: Thomson Pharma
487-24-1 ACToR
SCHEMBL534596 SureChEMBL
15W PDBe
KU5R959MO7 FDA SRS
MCULE-4757451306 Mcule
DTXSID20197587 EPA CompTox Dashboard
ZINC000005733557 ZINC
85573 BindingDB
246249 Brenda
J94.480G Nikkaji
92088 Brenda
The data in this table is sourced from UniChem at EBI.