Spectrum CCMSLIB00000081571 for 2-[[(Guanidino) (imino)methyl]sulfanyl]ethanesulfonic Acid

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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
1391053-66-9
InChI=1S/C4H10N4O3S2/c5-3(6)8-4(7)12-1-2-13(9,10)11/h1-2H2,(H,9,10,11)(H5,5,6,7,8)
C4H10N4O3S2
226.01943217999997
O=S(=O)(O)CCSC(=N)NC(=N)N
MFFQNMFIVBUMBX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
226.019
1
gnps_2_Guanidino_imino_methyl_sulfanyl_ethanesulfonic_Acid_pos_MplusNa.mgf
MS2
GNPS-LIBRARY
rsilva, Norberto Lopes
positive
2.192625721200808
0.7908225636254982
249.001
[M+Na]+
32.940349636970154 ppm
-0.008202179999955206 Da