Spectrum FiehnHILIC000739 for Riluzole

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
FTALBRSUTCGOEG-UHFFFAOYSA-N
C8H5F3N2OS
234.00746844
FC(F)(F)OC1=CC=C2NC(=N)SC2=C1
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

Mass Spectral Metadata

NameValue
M + 0
95
positive
HCD (NCE 20-30-40%)
1.030467
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)
0.1489630454168953
0.06212241506404646
235.0144
[M+H]+
4.41862285886347 ppm
-0.0010384400000020833 Da