Spectrum KO000323 for Benzyl succinate

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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
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
GTOFKXZQQDSVFH-SECBINFHSA-N
C11H12O4
208.073558864
O=C(O)CC(C(=O)O)CC=1C=CC=CC1

Mass Spectral Metadata

NameValue
KO000323
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 B005
208.07356
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.160410362391893
0.06455387867611782
207
[M-H]-
320.207072463844 ppm
-0.0662828640000157 Da