Spectrum CCMSLIB00004679253 for Omeprazole

Rating: (*)★(*)★(*)★(*)★(*)☆

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
73590-58-6
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
C17H19N3O3S
345.114712468
O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C
SUBDBMMJDZJVOS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
0.0
0
f.alan_jarmusch/GNPS_library_additions/Omeprazole.mzXML;
MS2
GNPS-LIBRARY
alan jarmusch, Pieter Dorrestein, alan_jarmusch
positive
2.3222955409305706
0.40551026381118427
346.123
[M+H]+
0.9173964168715893 ppm
3.175319999968451E-4 Da