Spectrum FiehnHILIC002198 for Olanzapine

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
WXPNDRBBWZMPQG-UHFFFAOYSA-N
C17H20N4S
312.14086764
N1=C2SC(=CC2=C(NC=3C=CC=CC13)N4CCN(C)CC4)C
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3

Mass Spectral Metadata

NameValue
M + 0
15 eV
4.545817
positive
35 eV
497
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.7363368811812547
0.50690152047694
313.1496
[M+H]+
2.434491374123345 ppm
7.62360000010176E-4 Da