Spectrum MoNA038801 for KETOPROFEN

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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
DKYWVDODHFEZIM-UHFFFAOYSA-N
C16H14O3
254.09429430799997
O=C(O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C16H14O3
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.4139213308898033
0.5896509939067277
255.1015703
[M+H]+
2.7205163777159416 ppm
-6.940079999822046E-4 Da