Spectrum CCMSLIB00005720693 for XANTHOSINE

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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
146-80-5
64959
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
C10H12N4O6
284.07568410399995
OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O
UBORTCNDUKBEOP-UUOKFMHZSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
284.076
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
1.4464315692936378
0.48283071957483764
283.068
[M-H]-
1.4417171844689751 ppm
-4.0810399997326385E-4 Da