Spectrum LU073605 for 2-chloro-4-fluoro-N-[(E)-2-phenylethenyl]sulfonylbenzamide

Rating: (*)(*)(*)(*)(*)

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/C15H11ClFNO3S/c16-14-10-12(17)6-7-13(14)15(19)18-22(20,21)9-8-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b9-8+
AUMLVMKWJGCERZ-CMDGGOBGSA-N
C15H11ClFNO3S
339.01322011200006
O=S(=O)(N=C(O)C1=CC=C(F)C=C1Cl)C=CC=2C=CC=CC2

Mass Spectral Metadata

NameValue
LU073605
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
339.0132
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
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
16.772 min
0.1% formic acid
methanol
3026080.40625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.7111577934430207
0.5081697242650326
340.0205
[M+H]+
2.0296188024819983 ppm
-6.901120000293304E-4 Da