Spectrum CCMSLIB00000846455 for NCGC00015441-12!5-butylpyridine-2-carboxylic acid

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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
n/a
n/a
InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
C10H13NO2
179.094628656
O=C(O)C1=NC=C(C=C1)CCCC
DGMPVYSXXIOGJY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
179.095
1
positive
C7_BC7_01_2851.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.7167768325026733
0.6115215162418398
180.102
[M+H]+
3.3239830762233624 ppm
-5.9865599999398E-4 Da