Spectrum CCMSLIB00000081565 for 2-[(4,6-diamino-1,3,5-triazin-2-yl)thio]-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
1391054-56-0
InChI=1S/C5H9N5O3S2/c6-3-8-4(7)10-5(9-3)14-1-2-15(11,12)13/h1-2H2,(H,11,12,13)(H4,6,7,8,9,10)
C5H9N5O3S2
251.014681148
O=S(=O)(O)CCSC1=NC(=N)NC(=N)N1
VOWJSEYJDXBICY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
251.015
1
gnps_2_4_6_diamino_1_3_5_triazin_2_yl_thio_Ethanesulfonic_acid_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Norberto Lopes
positive
1.9297761401193756
0.6960196168440171
252.017
[M+H]+
22.423677767763007 ppm
-0.005651147999998329 Da