Spectrum VF-NPL-QEHF019430 for methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate

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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/C15H12N2O3/c1-20-15(19)13-12(11-7-4-8-16-11)9-5-2-3-6-10(9)14(18)17-13/h2-8,16H,1H3,(H,17,18)
C15H12N2O3
268.084792244
O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3
IADWMRZHOGHTMQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1706_p22_B05_9.raw
15
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.9680664465881222
0.1816983758479607
267.0775146484375
[M-H]-
0.005974155253409018 ppm
-1.595562537204387E-6 Da