Spectrum CCMSLIB00000078299 for Nifedipine (Adalat)

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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
21829-25-4
C17H18N2O6
346.11648629599995
O=C(OC)C1=C(NC(=C(C(=O)OC)C1C=2C=CC=CC2[N+](=O)[O-])C)C
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
HYIMSNHJOBLJNT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
346.116
1
Plate5_1_20_GH6_01_16508.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
5.3683553847958185
0.7742720103581228
347.124
[M+H]+
1.3145043267673946 ppm
-4.562959999248051E-4 Da