Spectrum KO001879 for Thr

Rating: (*)★(*)★(*)★(*)★(*)☆

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
KO001879
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
30 V
negative
0.3891647953614735
0.2807230601782831
118
[M-H]-
431.92498305083063 ppm
-0.05096714799999802 Da