Dataset

Benthiavalicarb-isopropyl; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ305504 contains the MS2 mass spectrum of Benthiavalicarb-isopropyl with the InChIkey USRKFGIXLGKMKU-ABAIWWIYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1
SMILES CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChI Key USRKFGIXLGKMKU-ABAIWWIYSA-N
Molecular Formula C18H24FN3O3S
Exact Mass 381.152 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-Eawag-EQ305504
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MetadataPublished 2015-08-25
Related Molecule
  • propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000043065288 ZINC
    AJ55PMS5IT FDA SRS
    SCHEMBL122266 SureChEMBL
    53297381 PubChem
    163636870 PubChem: Thomson Pharma
    CHEMBL2334743 ChEMBL
    177406-68-7 ACToR
    C18415 KEGG Ligand
    J1.648.372I Nikkaji
    50430767 BindingDB
    81732 ChEBI
    DTXSID9058232 EPA CompTox Dashboard
    CB21120099 ChemicalBook
    The data in this table is sourced from UniChem at EBI.