Spectrum KO001419 for (S)-Mandelate

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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
Non-Natural Product
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
IWYDHOAUDWTVEP-ZETCQYMHSA-N
C8H8O3
152.04734411599998
O=C(O)C(O)C=1C=CC=CC1

Mass Spectral Metadata

NameValue
KO001419
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID M057
152.04734
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
negative
1.8077992658419937
0.8693676785843177
151
[M-H]-
265.35176158931307 ppm
-0.040068115999986276 Da