Spectrum WA001111 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
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
AQHHHDLHHXJYJD-UHFFFAOYSA-N
C16H21NO2
259.157228912
OC(COC1=CC=CC=2C=CC=CC12)CNC(C)C

Mass Spectral Metadata

NameValue
WA001111
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
259.15723
ZQ, Waters
LC-ESI-Q
MS1
ESI
12.650 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
60 V
ignore rel.int. < 5
positive
2.805054746754603
0.7553521774640047