Spectrum VF-NPL-QEHF011651 for SINAPIC ACID

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
C11H12O5
224.06847348399998
O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
PCMORTLOPMLEFB-ONEGZZNKSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C2_53_p10_H05_POS_QEHF_1962.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.3950903754531914
0.4602396805909114
247.0576934814453
[M+Na]+
2.226210999182199 ppm
-5.500025546609777E-4 Da