Spectrum AU159806 for Clobazam

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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/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
CXOXHMZGEKVPMT-UHFFFAOYSA-N
C16H13ClN2O2
300.06655533599996
O=C1N(C=2C=CC=CC2)C3=CC(Cl)=CC=C3N(C(=O)C1)C

Mass Spectral Metadata

NameValue
AU159806
2016.02.29
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
300.0665553
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
RAMP 21.6-32.4 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
8.145 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.5970810606748715
0.5897531220155519
301.0738
[M+H]+
2.4091634674272475 ppm
-7.253359999594977E-4 Da