Spectrum KO000121 for S-Carboxymethylcysteine

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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/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
GBFLZEXEOZUWRN-VKHMYHEASA-N
C5H9NO4S
179.02522876799998
O=C(O)CSCC(N)C(=O)O

Mass Spectral Metadata

NameValue
KO000121
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 A059
179.02523
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
negative
0.615258028226868
0.8876297061900245
178
[M-H]-
100.85824719093519 ppm
-0.017952767999986463 Da