Spectrum VF-NPL-QTOF008739 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
IADWMRZHOGHTMQ-UHFFFAOYSA-N
C15H12N2O3
268.08479224399997
O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3
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)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
MX_UC_1706
2.2732 minutes
0.6624353667550076
0.9556922185269112
303.0544
[M+Cl]-
1595.0675654272472 ppm
-0.4833922440000151 Da