Spectrum WA001982 for Alprenolol

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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/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
PAZJSJFMUHDSTF-UHFFFAOYSA-N
C15H23NO2
249.172878976
OC(COC=1C=CC=CC1CC=C)CNC(C)C

Mass Spectral Metadata

NameValue
WA001982
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
249.17288
ZQ, Waters
LC-ESI-Q
MS1
ESI
13.600 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
15 V
ignore rel.int. < 5
positive
0.6921689377367395
0.4992943469650879