Spectrum CCMSLIB00000078131 for Omeprazole (Prilosec)

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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
C17H19N3O3S
345.114712468
O=S(C1=NC=2C=C(OC)C=CC2N1)CC3=NC=C(C(OC)=C3C)C
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)
SUBDBMMJDZJVOS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
345.115
1
Plate2_41_60_GG7_01_16495.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.882627966815247
0.6724898794612666
346.122
[M+H]+
1.9717556236804017 ppm
-6.82467999979508E-4 Da