Spectrum LU061556 for Cyclanilide

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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/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)
GLWWLNJJJCTFMZ-UHFFFAOYSA-N
C11H9Cl2NO3
272.99594850799997
O=C(O)C1(C(O)=NC2=CC=C(Cl)C=C2Cl)CC1

Mass Spectral Metadata

NameValue
LU061556
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
272.9959
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
19.046 min
0.1% formic acid
methanol
11549007.78027
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.7597796123400233
0.5480651394457454
271.9887
[M-H]-
0.10107772865259616 ppm
2.749200001517238E-5 Da