Spectrum FiehnHILIC000636 for Ondansetron

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
FELGMEQIXOGIFQ-UHFFFAOYSA-N
C18H19N3O
293.152812228
O=C1C=2C=3C=CC=CC3N(C2CCC1CN4C=CN=C4C)C
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3

Mass Spectral Metadata

NameValue
M + 0
423
positive
HCD (NCE 20-30-40%)
2.828517
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.180801815633679
0.43603394617761443
294.1596
[M+H]+
4.019001929580643 ppm
-0.0011822280000046703 Da