Spectrum FiehnHILIC000474 for Letrozol

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
HPJKCIUCZWXJDR-UHFFFAOYSA-N
C17H11N5
285.101445352
N#CC1=CC=C(C=C1)C(C2=CC=C(C#N)C=C2)N3N=CN=C3
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

Mass Spectral Metadata

NameValue
88
M + 0
positive
HCD (NCE 20-30-40%)
0.9847167
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)
0.47841371365331453
0.16551978559378844
286.1082
[M+H]+
4.2478754540214005 ppm
-0.0012153519999742457 Da