FUB-PB-22 3-carboxyindole metabolite

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Systematic / IUPAC Name: 1-(4-Fluorobenzyl)-1H-indole-3-carboxylic acid

ID: Reference6898

Other Names: 1-[(4-Fluorophenyl)methyl]indole-3-carboxylic acid;
1H-Indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-

Formula: C16H12FNO2

Spectral Data

FUB-PB-22 3-carboxyindole metabolite 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 Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 218
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/9/2017 7:11:24 AM
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Identificators

InChI InChI=1S/C16H12FNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)
InChI Key MRLLPLNNVZERDA-UHFFFAOYSA-N
Canonical SMILES C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)C(=O)O
CAS 226883790
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Other Names 1-[(4-Fluorophenyl)methyl]indole-3-carboxylic acid;
1H-Indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-

In Other Databases

PubChem 3161159
ChemSpider 2412729