Spectrum MoNA002214 for CYSTINE

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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/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
LEVWYRKDKASIDU-UHFFFAOYSA-N
C6H12N2O4S2
240.023848864
O=C(O)C(N)CSSCC(N)C(=O)O

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
20
C6H12N2O4S2
240.02385
240.02385
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.8287264667076928
0.621078066024448
241.030718994141
[M+H]+
4.563193702363175 ppm
-0.0010998698589901323 Da