Spectrum VF-NPL-LTQ000565 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
35
MX_C1_131_p8_G05_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.496946101055096
0.8354615263733063
238.18447989605843
M+H
409.4779983187702 ppm
0.09753130405843535 Da