Spectrum AU151710 for Olanzapine

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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
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/h3-6,11,19H,7-10H2,1-2H3
KVWDHTXUZHCGIO-UHFFFAOYSA-N
C17H20N4S
312.14086764
N=1C=2C=CC=CC2NC=3SC(=CC3C1N4CCN(C)CC4)C

Mass Spectral Metadata

NameValue
AU151710
2016.02.25
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
312.1408676
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
40 eV
35000
ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
200 uL/min
6.732 min
Water with 0.01% formic acid and 1mM ammonium formate
Acetonitrile:WATER 95:5 with 0.01% formic acid and 1mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
2.6681774444852246
0.6820454380720621
313.1481
[M+H]+
2.355562751334583 ppm
-7.376400000111971E-4 Da