Spectrum MoNA024196 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
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
C4H6N4O3
158.043990052
N=C(O)NC1N=C(O)N=C1O

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C4H6N4O3
158.0
158.04398999999998
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
2.336030524381107
0.531586654472336
159.05128999999997
[M+H]+
4.2128045615488485 ppm
-6.700520000322285E-4 Da