Spectrum KO000270 for 3-Amino-3-(4-hydroxyphenyl)propanoate

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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/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
JYPHNHPXFNEZBR-UHFFFAOYSA-N
C9H11NO3
181.07389321199997
O=C(O)CC(N)C1=CC=C(O)C=C1

Mass Spectral Metadata

NameValue
KO000270
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 A176
181.07389
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
negative
2.069301961731258
0.659960382391602
180
[M-H]-
370.09562222212685 ppm
-0.06661721199998283 Da