Spectrum LU137156 for 5-Chlorosalicylanilide

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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/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17)
KGYNGVVNFRUOOZ-UHFFFAOYSA-N
C13H10ClNO2
247.04000624
ClC1=CC=C(O)C(=C1)C(O)=NC=2C=CC=CC2

Mass Spectral Metadata

NameValue
2020.08.19
LU137156
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
247.04
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
18.244 min
0.1% formic acid
methanol
84454846.61133
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.2651265718000746
0.5091243857824634
246.0327
[M-H]-
0.12291049117031348 ppm
-3.024000000095839E-5 Da