Spectrum VF-NPL-QEHF000052 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
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
C9H6N2O3
190.03784205199997
O=N(=O)C1=CC=N(=O)C=2C=CC=CC12
YHQDZJICGQWFHK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
25HCD
120_105_POS_QEHF_194.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.600740058503771
0.5058168489485502
191.0451202392578
[M+H]+
3.621200799554292 ppm
-6.918127421613463E-4 Da