Spectrum MoNA036155 for METHIONINE SULFOXIMINE

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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
SXTAYKAGBXMACB-DPVSGNNYSA-N
C5H12N2O3S
180.056863244
O=C(O)C(N)CCS(=O)(=N)C
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1

Mass Spectral Metadata

NameValue
C5H12N2O3S
MS2
LC-ESI-QTOF
Agilent qTOF 6545
positive
20 eV
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.6913097037796412
0.5969581173009195
181.0641393
[M+H]+
3.8325866330469505 ppm
-6.93944000005331E-4 Da