Spectrum VF-NPL-QTOF004122 for 4-nitroquinoline 1-oxide

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
YHQDZJICGQWFHK-UHFFFAOYSA-N
C9H6N2O3
190.03784205199997
O=N(=O)C1=CC=N(=O)C=2C=CC=CC12
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
120_105
2.0115 minutes
1.1163724363284748
0.536861659225407
191.0447
[M+H]+
5.820899506596566 ppm
-0.001112051999967889 Da