Spectrum CCMSLIB00000578167 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
204
C4H6N4O3
158.043990052
O=C(N)NC1NC(=O)NC1=O
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)
POJWUDADGALRAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
158.044
0
IROA_PLATE_neg_2_B.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
1.5586215733261761
0.5392460568673219
157.036
[M-H]-
4.547059273073717 ppm
-7.140520000064043E-4 Da