Spectrum WA001619 for Benflurorex

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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/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
CJAVTWRYCDNHSM-UHFFFAOYSA-N
C19H20F3NO2
351.14461354
O=C(OCCNC(C)CC1=CC=CC(=C1)C(F)(F)F)C=2C=CC=CC2

Mass Spectral Metadata

NameValue
WA001619
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
351.14461
ZQ, Waters
LC-ESI-Q
MS1
ESI
15.230 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
75 V
ignore rel.int. < 5
positive
1.5362351877512759
0.582115125166773