Spectrum KO003413 for 7-Methylguanine

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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/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
FZWGECJQACGGTI-UHFFFAOYSA-N
C6H7N5O
165.065059844
N=C1N=C(O)C2=C(N=CN2C)N1

Mass Spectral Metadata

NameValue
KO003413
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 M043
165.06506
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
1.4886740630107187
0.4335118258642183
166
[M+H]+
439.9388192770476 ppm
-0.07302984399998991 Da