Spectrum CCMSLIB00000578324 for METHYL VANILLATE

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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
3943-74-6
8468
C8H8O4
168.042258736
O=C(O)C1=CC=C(O)C(OC)=C1
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
WKOLLVMJNQIZCI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
182.058
0
IROA_PLATE_neg_5_F.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
0.9894042202121501
0.32497846228782884
181.05
[M-H]-
77409.65072631865 ppm
14.015017263999994 Da