Spectrum KO000958 for His

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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/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
HNDVDQJCIGZPNO-YFKPBYRVSA-N
C6H9N3O2
155.069476528
O=C(O)C(N)CC1=CN=CN1

Mass Spectral Metadata

NameValue
KO000958
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 H002
155.06948
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.1583668347067477
0.0761583490242357
154
[M-H]-
403.8995324675669 ppm
-0.062200528000005306 Da