2-[(2-Oxo-2-{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}ethyl)sulfanyl]acetic acid

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Systematic / IUPAC Name: [(2-Oxo-2-{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}ethyl)sulfanyl]acetic acid

ID: Reference4504

Other Names: Acetic acid, 2-[(2-{hexahydro-4-[4-(trifluoromethyl)-2-pyrimidinyl]-1H-1,4-diazepin-1-yl}-2-oxoethyl)thio]-

Formula: C14H17F3N4O3S

Spectral Data

2-[(2-Oxo-2-{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}ethyl)sulfanyl]acetic 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 Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 4/11/2016 12:32:47 PM
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Identificators

InChI InChI=1S/C14H17F3N4O3S/c15-14(16,17)10-2-3-18-13(19-10)21-5-1-4-20(6-7-21)11(22)8-25-9-12(23)24/h2-3H,1,4-9H2,(H,23,24)
InChI Key SUCWPEPAYNPBKK-UHFFFAOYSA-N
Canonical SMILES C1CN(CCN(C1)C(=O)CSCC(=O)O)C2=NC=CC(=N2)C(F)(F)F
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Other Names Acetic acid, 2-[(2-{hexahydro-4-[4-(trifluoromethyl)-2-pyrimidinyl]-1H-1,4-diazepin-1-yl}-2-oxoethyl)thio]-

In Other Databases

ChemSpider 2089243
PubChem 2810828
ChEMBL CHEMBL1335372