Spectrum CCMSLIB00000078712 for NCGC00160320-01!4-(Cytisin-12-amido)-benzoic 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
C19H19N3O4
353.13755608800005
O=C(O)C1=CC=C(C=C1)NC(=O)N2CC3C4=CC=CC(=O)N4CC(C2)C3
InChI=1S/C19H19N3O4/c23-17-3-1-2-16-14-8-12(10-22(16)17)9-21(11-14)19(26)20-15-6-4-13(5-7-15)18(24)25/h1-7,12,14H,8-11H2,(H,20,26)(H,24,25)/t12-,14+/m1/s1
ANCRUIZRJBSARJ-OCCSQVGLSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Prestwick Phytochem Lib
qTOF
353.138
1
p1-F02_GF2_01_17934.mzXML
MS2
GNPS-PRESTWICKPHYTOCHEM
vphelan, Dorrestein, VVP/LMS
positive
4.856857220845526
0.7979360891033515
354.145
[M+H]+
1.4855158199944163 ppm
-5.260880000719226E-4 Da