Spectrum VF-NPL-QEHF017598 for 3-[(1-Carboxyvinyl)oxy]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/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
C10H8O5
208.03717335599998
O=C(O)C(OC1=CC=CC(=C1)C(=O)O)=C
HGVAHYJMDVROLE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_1326_p17_F07_6.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.2016418058980736
0.5940989406736084
247.00033569335943
[M+K]+
547.1152995043421 ppm
-0.1351376626405454 Da