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Benzenecarbothioamide, N-butyl-N-methyl-2-nitro-

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

Benzenecarbothioamide, N-butyl-N-methyl-2-nitro-
SpectraBase Compound ID Gtoff0Cb9c9
InChI InChI=1S/C12H16N2O2S/c1-3-4-9-13(2)12(17)10-7-5-6-8-11(10)14(15)16/h5-8H,3-4,9H2,1-2H3
InChIKey DJPNGSQUOCOCMZ-UHFFFAOYSA-N
Mol Weight 252.33 g/mol
Molecular Formula C12H16N2O2S
Exact Mass 252.093249 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JiaYZvJbs3b
Name Benzenecarbothioamide, N-butyl-N-methyl-2-nitro-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 252.093248935 u
Formula C12H16N2O2S
InChI InChI=1S/C12H16N2O2S/c1-3-4-9-13(2)12(17)10-7-5-6-8-11(10)14(15)16/h5-8H,3-4,9H2,1-2H3
InChIKey DJPNGSQUOCOCMZ-UHFFFAOYSA-N
Molecular Weight 252.332 g/mol
SMILES C=1(C(=S)N(CCCC)C)C(N(=O)=O)=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.968291