Spectrum KO004219 for Timolol

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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/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
BLJRIMJGRPQVNF-JTQLQIEISA-N
C13H24N4O3S
316.156911628
OC(COC1=NSN=C1N2CCOCC2)CNC(C)(C)C

Mass Spectral Metadata

NameValue
KO004219
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 T098
316.15691
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
2.08589102548819
0.4437612463330748
317
[M+H]+
520.1313186119532 ppm
-0.16488162799998918 Da