Spectrum VF-NPL-QEHF028020 for ALLANTOIN

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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)
C4H6N4O3
158.043990052
N=C(O)NC1N=C(O)N=C1O
POJWUDADGALRAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_UC_2738_p10_B04_8.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.728082885763863
0.5079625309834817
176.0778045654297
[M+NH4]+
27.064663726743525 ppm
-0.004765486570306621 Da