3-{[4-(6-Chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-pyrazinecarboxylic acid

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Systematic / IUPAC Name: 3-{[4-(6-Chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-pyrazinecarboxylic acid

ID: Reference4400

Other Names: 2-Pyrazinecarboxylic acid, 3-{[4-(6-chloro-2-benzothiazolyl)hexahydro-1H-1,4-diazepin-1-yl]carbonyl}-

Formula: C18H16ClN5O3S

Spectral Data

3-{[4-(6-Chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-pyrazinecarboxylic 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 2
No. of Spectra 238
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 4/1/2016 5:51:00 AM
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Identificators

InChI InChI=1S/C18H16ClN5O3S/c19-11-2-3-12-13(10-11)28-18(22-12)24-7-1-6-23(8-9-24)16(25)14-15(17(26)27)21-5-4-20-14/h2-5,10H,1,6-9H2,(H,26,27)
InChI Key MLGIWAABQSWCCF-UHFFFAOYSA-N
Canonical SMILES C1CN(CCN(C1)C(=O)C2=NC=CN=C2C(=O)O)C3=NC4=C(S3)C=C(C=C4)Cl
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Other Names 2-Pyrazinecarboxylic acid, 3-{[4-(6-chloro-2-benzothiazolyl)hexahydro-1H-1,4-diazepin-1-yl]carbonyl}-

In Other Databases

ChemSpider 2088970
PubChem 2810554