Spectrum CCMSLIB00000081560 for 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-hydroxy-4-oxo-3-Quinoline-3-carboxylic acid

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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
294644-90-9
InChI=1S/C13H9F2NO4/c14-8-3-6-10(12(18)9(8)15)16(5-1-2-5)4-7(11(6)17)13(19)20/h3-5,18H,1-2H2,(H,19,20)
C13H9F2NO4
281.049964208
O=C(O)C1=CN(C2=C(O)C(F)=C(F)C=C2C1=O)C3CC3
NTWOKQCCNHKEIU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
281.05
1
gnps_1_cyclopropyl_6_7_difluoro_1_4_dihydro_8_hydroxy_4_oxo_3_Quinoline_3_carboxylic_acid_pos_MminusH..mgf
MS2
GNPS-LIBRARY
rsilva, Norberto Lopes
negative
1.5205940124682231
0.6603855888300737
280.04
[M-H]-
9.599371518336769 ppm
-0.0026882079999950292 Da