Spectrum VF-NPL-QEHF026177 for Isosafrole

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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/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
C10H10O2
162.06807956
O1C2=CC=C(C=CC)C=C2OC1
VHVOLFRBFDOUSH-NSCUHMNNSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2293_p4_E08_8.raw
21
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.8158426728693122
0.49603043763218607
180.1018981933594
[M+NH4]+
26.437070837986518 ppm
-0.004761366640593678 Da