Spectrum KO004090 for Thr

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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/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
AYFVYJQAPQTCCC-HRFVKAFMSA-N
C4H9NO3
119.058243148
O=C(O)C(N)C(O)C

Mass Spectral Metadata

NameValue
KO004090
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 T010
119.05824
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
1.4235215042712852
0.6478725565672834
120
[M+H]+
551.7762333333565 ppm
-0.06621314800000278 Da