3-{[(Cyanoimino)(methylthio)methyl]amino}-2-oxoazepane

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Systematic / IUPAC Name: Methyl N-cyano-N'-(2-oxo-3-azepanyl)carbamimidothioate

ID: Reference5042

Other Names: Carbamimidothioic acid, N-cyano-N'-(hexahydro-2-oxo-1H-azepin-3-yl), methyl ester

Formula: C9H14N4OS

Spectral Data

3-{[(Cyanoimino)(methylthio)methyl]amino}-2-oxoazepane 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 218
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 6/24/2016 9:49:17 AM
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Identificators

InChI InChI=1S/C9H14N4OS/c1-15-9(12-6-10)13-7-4-2-3-5-11-8(7)14/h7H,2-5H2,1H3,(H,11,14)(H,12,13)
InChI Key SMXCHBUUOKTCRN-UHFFFAOYSA-N
Canonical SMILES CSC(=NC1CCCCNC1=O)NC#N
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Other Names Carbamimidothioic acid, N-cyano-N'-(hexahydro-2-oxo-1H-azepin-3-yl), methyl ester

In Other Databases

ChemSpider 2084094
PubChem 2805566