Spectrum VF-NPL-QEHF002531 for 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one

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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/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
C9H10O3
166.06299417999998
O=C(C1=CC=C(O)C=C1)CCO
LTEPZFZSPZASKJ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
165.0557098388672
[M-H]-
0.05053525749541454 ppm
-8.34113279779558E-6 Da
45HCD
MX_C1_93_p12_H07_POS_QEHF_94.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.8082410918998133
0.1688234957518984