Spectrum KO001235 for Isethionate

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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/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
SUMDYPCJJOFFON-UHFFFAOYSA-N
C2H6O4S
125.998679672
O=S(=O)(O)CCO

Mass Spectral Metadata

NameValue
KO001235
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID I041
125.99868
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
0.06086292617413569
0.08780664176541665
125
[M-H]-
68.77062400008072 ppm
0.00859632800001009 Da