Spectrum VF-NPL-QEHF011323 for ANETHOLE

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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/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
C10H12O
148.088815004
O(C1=CC=C(C=C1)C=CC)C
RUVINXPYWBROJD-ARJAWSKDSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C2_256_p10_B11_NEG_QEHF_2270.raw
8
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.444896382553062
0.4933377121792564
147.0815277099609
[M-H]-
0.07678761074600406 ppm
-1.1294039097720088E-5 Da