Spectrum FiehnHILIC002973 for Rosigltazone

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
YASAKCUCGLMORW-UHFFFAOYSA-N
C18H19N3O3S
357.114712468
O=C1N=C(O)C(S1)CC2=CC=C(OCCN(C3=NC=CC=C3)C)C=C2
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
1.253383
35 eV
110
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.6818057874707972
0.3278792761445046
356.1092
[M-H]-
4.952222520462894 ppm
0.0017635319999840249 Da