Spectrum MoNA016831 for AC-LEU-OH

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
WXNXCEHXYPACJF-ZETCQYMHSA-N
C8H15NO3
173.10519334
O=C(O)C(N=C(O)C)CC(C)C
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

Mass Spectral Metadata

NameValue
C8H15NO3
-1
2.4815
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.8557302873833155
0.6420386174593884
196.0995
[M+Na]+
23.134480200171982 ppm
0.004536660000013626 Da