Spectrum VF-NPL-QEHF021122 for Thymol

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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/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
C10H14O
150.104465068
OC1=CC(=CC=C1C(C)C)C
MGSRCZKZVOBKFT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1978_p25_B09_6.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.244679570245624
0.7267488435773174
189.0676116943359
[M+K]+
714.8414921672736 ppm
-0.13515337366408176 Da