Spectrum KO004243 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
225.136493468
OC=1C=C(O)C=C(C1)C(O)CNC(C)(C)C

Mass Spectral Metadata

NameValue
KO004243
2016.01.19 (Created 2007.07.07, modified 2012.10.22)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID T126
225.13649
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
positive
1.6916749421918176
0.4281373316043287
226
[M+H]+
639.2188849557427 ppm
-0.14446346799999787 Da