Spectrum CCMSLIB00000078586 for Entacapone

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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
130929-57-6,116314-67-1,1047659-02-8(sodium salt)
C14H15N3O5
305.10117058000003
N#CC(=CC1=CC(O)=C(O)C(=C1)[N+](=O)[O-])C(=O)N(CC)CC
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
JRURYQJSLYLRLN-BJMVGYQFSA-N

Mass Spectral Metadata

NameValue
[M+H]+
LC-ESI
Commercial
qTof
305.101
1
Plate9_41_60_GC6_01_15755.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.2235785585222585
0.5846776492331578
306.108
3.726070537281443 ppm
-0.001140580000026148 Da