1-Pentyl-1H-indole-3-carboxylic acid

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Systematic / IUPAC Name: 1-Pentyl-1H-indole-3-carboxylic acid

ID: Reference4932

Other Names: 1-Pentylindole-3-carboxylic acid;
PB-22 3-Carboxyindole metabolite

Formula: C14H17NO2

Class: Drugs of Abuse/Illegal Drugs Sports Doping Drugs

Spectral Data

1-Pentyl-1H-indole-3-carboxylic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS ; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 480
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 1/8/2019 9:12:53 AM
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Identificators

InChI InChI=1S/C14H17NO2/c1-2-3-6-9-15-10-12(14(16)17)11-7-4-5-8-13(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)
InChI Key HAPJUNILBCTRIJ-UHFFFAOYSA-N
Canonical SMILES CCCCCN1C=C(C2=CC=CC=C21)C(=O)O
CAS 727421730
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Other Names 1-Pentylindole-3-carboxylic acid;
PB-22 3-Carboxyindole metabolite

In Other Databases

PubChem 17381723
ChemSpider 12935299