Spectrum WA001614 for Bupropion

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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/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
SNPPWIUOZRMYNY-UHFFFAOYSA-N
C13H18ClNO
239.107691876
O=C(C=1C=CC=C(Cl)C1)C(NC(C)(C)C)C

Mass Spectral Metadata

NameValue
WA001614
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
239.10769
ZQ, Waters
LC-ESI-Q
MS1
ESI
13.170 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
60 V
ignore rel.int. < 5
positive
1.8518523544221264
0.6536226289866656