Spectrum WA002724 for Ibuprofen

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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/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
HEFNNWSXXWATRW-UHFFFAOYSA-N
C13H18O2
206.130679816
O=C(O)C(C1=CC=C(C=C1)CC(C)C)C

Mass Spectral Metadata

NameValue
WA002724
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
206.13068
ZQ, Waters
LC-ESI-Q
MS1
ESI
18.650 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
60 V, 90 V
ignore rel.int. < 5
negative
3.724401463661845
0.8451642264194617