Spectrum VF-NPL-QEHF000782 for Mandelonitrile benzoate

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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/C15H11NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H
C15H11NO2
237.078978592
N#CC(OC(=O)C=1C=CC=CC1)C=2C=CC=CC2
AXAACNNFMJZAGJ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_131_p8_G05_POS_QEHF_134.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.4403284512142829
0.2747802301553644
260.0682067871094
[M+Na]+
2.0833184391833206 ppm
-5.418048906449258E-4 Da