Spectrum LU017251 for 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]

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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/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
MTMKZABGIQJAEX-UHFFFAOYSA-N
C18H18O4S
330.092580056
O=S(=O)(C1=CC=C(O)C(=C1)CC=C)C2=CC=C(O)C(=C2)CC=C

Mass Spectral Metadata

NameValue
LU017251
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
330.0926
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
15
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
17.057 min
0.1% formic acid
methanol
40981038.68652
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.030471759820027394
0.02773659109254047
329.0853
[M-H]-
0.012325071846456594 ppm
-4.055999966112722E-6 Da