Spectrum LU098401 for 3,3'-Sulphonyldianiline

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
248.061948624
O=S(=O)(C=1C=CC=C(N)C1)C=2C=CC=C(N)C2
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
LJGHYPLBDBRCRZ-UHFFFAOYSA-N
C12H12N2O2S

Mass Spectral Metadata

NameValue
LU098401
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
248.0619
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
10.897 min
0.1% formic acid
methanol
5718777.75
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.9585339161782891
0.37370481151601564
249.0692
[M+H]+
2.8852383193144724 ppm
-7.186240000010002E-4 Da