Spectrum WA000991 for Codeine

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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/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
OROGSEYTTFOCAN-DNJOTXNNSA-N
C18H21NO3
299.15214353199997
OC1C=CC2C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3

Mass Spectral Metadata

NameValue
WA000991
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
299.15214
ZQ, Waters
LC-ESI-Q
MS1
ESI
8.700 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
90 V
ignore rel.int. < 5
positive
4.233045360445856
0.8669295678092251