Spectrum WA000037 for Oryzalin

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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/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
UNAHYJYOSSSJHH-UHFFFAOYSA-N
C12H18N4O6S
346.09470529600003
O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)S(=O)(=O)N

Mass Spectral Metadata

NameValue
WA000037
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
346.09471
QuattroPremier XE, Waters
LC-ESI-QQ
MS2
10 V
ignore rel.int. < 5
negative
0.18331664411009968
0.26447001337004783
345.3
[M-H]-
615.6116536344409 ppm
0.21257070399997247 Da