Spectrum WA001522 for Tienilic acid

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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/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
AGHANLSBXUWXTB-UHFFFAOYSA-N
C13H8Cl2O4S
329.95203509600003
O=C(O)COC1=CC=C(C(=O)C=2SC=CC2)C(Cl)=C1Cl

Mass Spectral Metadata

NameValue
WA001522
2016.01.19 (Created 2007.08.01, modified 2012.10.22)
Nihon Waters K.K.
CC BY-NC
329.95203
ZQ, Waters
LC-ESI-Q
MS1
ESI
17.100 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
45 V
ignore rel.int. < 5
positive
3.0268809271314208
0.7077664804536632