Spectrum AU256305 for Myclobutanil

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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/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
HZJKXKUJVSEEFU-UHFFFAOYSA-N
C15H17ClN4
288.114174224
N#CC(C1=CC=C(Cl)C=C1)(CN2N=CN=C2)CCCC

Mass Spectral Metadata

NameValue
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
AU256305
2019.05.29
CC BY
Copyright (C) 2019 Department of Chemistry, University of Athens
288.1141742
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
50 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
9.798 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 2.10.1
positive
2.3566700494915636
0.6628521339495247
289.1215
[M+H]+
2.2282120146174043 ppm
-6.442239999842059E-4 Da