Spectrum MT000052 for Saccharin

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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
Natural Product
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
CVHZOJJKTDOEJC-UHFFFAOYSA-N
C7H5NO3S
182.99901402
O=S1(=O)N=C(O)C=2C=CC=CC21

Mass Spectral Metadata

NameValue
MT000052
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
182.99901
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
negative
0.8451386944618133
0.32949527521986827
182.1
[M-H]-
594.519384953215 ppm
0.10826197999998044 Da