SpectraBase Compound ID | 8nY2tem3KIL |
---|---|
InChI | InChI=1S/C8H10N2O2S/c1-13-5-6-4-7(10(11)12)2-3-8(6)9/h2-4H,5,9H2,1H3 |
InChIKey | HCRSXTSGSLECNB-UHFFFAOYSA-N |
Mol Weight | 198.24 g/mol |
Molecular Formula | C8H10N2O2S |
Exact Mass | 198.046299 g/mol |
SpectraBase Spectrum ID | HvF09jHkl3m |
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Name | 2-[(Methylthio)methyl]-4-nitroaniline |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 198.046298742 u |
Formula | C8H10N2O2S |
InChI | InChI=1S/C8H10N2O2S/c1-13-5-6-4-7(10(11)12)2-3-8(6)9/h2-4H,5,9H2,1H3 |
InChIKey | HCRSXTSGSLECNB-UHFFFAOYSA-N |
Molecular Weight | 198.240 g/mol |
SMILES | C=1(N)C(=CC(=CC1)[N+]([O-])=O)CSC |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.94115 |