Spectrum KO000425 for Creatinine

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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/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
DDRJAANPRJIHGJ-UHFFFAOYSA-N
C4H7N3O
113.058911844
N=C1N=C(O)CN1C

Mass Spectral Metadata

NameValue
KO000425
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID C034
113.05891
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
0.4573399971252123
0.4162888052887732
112
[M-H]-
461.03432142847413 ppm
-0.051635843999989106 Da