Spectrum CCMSLIB00005464171 for ALLANTOIN

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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
97-59-6
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
C4H6N4O3
158.043990052
N=C(O)NC1N=C(O)N=C1O
POJWUDADGALRAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
158.044
1
MSV000084479/peak/mzXML/GNPS00005_A10_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
2.2115635317675904
0.6079755735418625
181.033
[M+Na]+
4.198416863245664 ppm
-7.600520000039523E-4 Da