Spectrum KO003048 for 2-Guanidinobenzimidazole

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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/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)
JJWCTKUQWXYIIU-UHFFFAOYSA-N
C8H9N5
175.085795288
N=C(N)NC1=NC=2C=CC=CC2N1

Mass Spectral Metadata

NameValue
KO003048
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 G101
175.0858
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
positive
1.1173398502623784
0.8059903304805751
176
[M+H]+
532.7573181818999 ppm
-0.09376528800001438 Da