Spectrum MoNA033335 for PROPRANOLOL

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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
AQHHHDLHHXJYJD-UHFFFAOYSA-N
C16H21NO2
259.157228912
OC(COC1=CC=CC=2C=CC=CC12)CNC(C)C
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C16H21NO2
positive
10 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.1594849200866197
0.4520498296442514
260.1645049
[M+H]+
2.667589109680836 ppm
-6.940119999967465E-4 Da