Spectrum KO009267 for Terbutaline

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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/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
XWTYSIMOBUGWOL-UHFFFAOYSA-N
C12H19NO3
225.13649346799997
OC=1C=C(O)C=C(C1)C(O)CNC(C)(C)C

Mass Spectral Metadata

NameValue
LC-ESI-IT
MS2
0.6
LC/MSD Trap Control and Data Analysis
positive
0.945751959732032
0.2754092847220808
226
[M+H]+
639.218884955617 ppm
KO009267
2012.10.22 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID T126
225.13649
LC/MSD Trap XCT, Agilent Technologies
-0.14446346799996945 Da