Spectrum VF-NPL-QEHF001112 for 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid

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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/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
C12H14O3
206.094294308
O=C(O)C1=CC=C(O)C(=C1)CC=C(C)C
LBSJJNAMGVDGCU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_215_p1_B03_NEG_QEHF_322.raw
17
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.664770325886038
0.3154100343338772
205.0870208740234
[M-H]-
0.012511876111835782 ppm
2.56602339732126E-6 Da