Spectrum CCMSLIB00004679363 for Codeine

Rating: (*)★(*)★(*)★(*)☆( )☆

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
C18H21NO3
299.15214353199997
OC1C=CC2C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3
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
OROGSEYTTFOCAN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
299.152
1
f.Francesca90/drug_RIS 2/180523_MIX60.mzXML;
MS2
GNPS-LIBRARY
Manuel Sergi, 23.05.2018, Francesca90
positive
1.3123311875329113
0.3110152366644723
300.159
[M+H]+
3.709807135473725 ppm
-0.001113531999976658 Da