Spectrum MoNA032247 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
180.05686324399997
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
20 eV
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C5H12N2O3S
positive
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.6131325109660302
0.6112533035427482
181.0641393
[M+H]+
3.83258663288998 ppm
-6.939439999769093E-4 Da