Spectrum VF-NPL-QEHF000368 for allantonin

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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
158.04399005199997
N=C(O)NC1N=C(O)N=C1O
POJWUDADGALRAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
120_42_POS_QEHF_158.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.7593559367965192
0.33497036300542343
176.0778045654297
[M+NH4]+
27.06466372658211 ppm
-0.004765486570278199 Da