Spectrum KO002541 for Caffeine

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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/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
RYYVLZVUVIJVGH-UHFFFAOYSA-N
C8H10N4O2
194.08037556
O=C1C2=C(N=CN2C)N(C(=O)N1C)C

Mass Spectral Metadata

NameValue
KO002541
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 C028
194.08038
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
positive
2.4354103915516316
0.9228334542875141
195
[M+H]+
453.0541538461199 ppm
-0.08834555999999338 Da