Spectrum LU017255 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
LU017255
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
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
17.057 min
0.1% formic acid
methanol
50872314.65234
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
2.883061760084209
0.6698462262191085
329.0853
[M-H]-
0.012325071846456594 ppm
-4.055999966112722E-6 Da