Spectrum KW108601 for 4,4`-sulphonyldiphenol

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/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
VPWNQTHUCYMVMZ-UHFFFAOYSA-N
C12H10O4S
250.0299798
O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2

Mass Spectral Metadata

NameValue
KW108601
2017.03.12
Erik Emke, Andrea Brunner, KWR
CC BY
Copyright (C) 2017 KWR watercycle research institute
250.03
Orbitrap Classic, Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
35 eV IT-MS
nominal
XBridge C18 3.5um, 2.1x150mm, Waters
95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
300 uL/min
11.889 min
water with 0.05% formic acid
acetonitrile with 0.05% formic acid
identity
Peaks with additional N2/O included
RMassBank 2.2.0
positive
0.0
NaN
251.0373
[M+H]+
2.588459962002621 ppm
-6.498000000192405E-4 Da