Spectrum KO009304 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
KO009304
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
316.15691
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.80/0.70
LC/MSD Trap Control and Data Analysis
positive
317/261
[M+H]+
1.0777149020435048
0.27275333510189675
261.0
[M+H]+
215191.11734865894 ppm
-56.16488162799999 Da