Spectrum MSJ00286 for Pentoxazone

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
Non-natural product
InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3
JZPKLLLUDLHCEL-UHFFFAOYSA-N
C17H17ClFNO4
353.083013924
O=C1OC(C(=O)N1C=2C=C(OC3CCCC3)C(Cl)=CC2F)=C(C)C

Mass Spectral Metadata

NameValue
MSJ00286
2020.03.18
Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
CC BY
Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
353.083
X500R QTOF (AB Sciex LLC, USA)
ESI-QTOF
MS2
20 V
CID
ESI
negative
0.5229783236142049
0.4760353848291938
354.0728
[M-H]-
5640.258376243427 ppm
1.9970620759999633 Da