3-{(1R,9S)-11-[(Methylsulfanyl)acetyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl}benzonitrile
13104
Reference
3-{(1R,9S)-11-[(Methylsulfanyl)acetyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl}benzonitrile Structure
Systematic / IUPAC Name: 3-[(1R,9S)-11-(2-Methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
ID: Reference13104
Other Names: NAT11-289238
Formula: C21H21N3O2S
Spectral Data
3-{(1R,9S)-11-[(Methylsulfanyl)acetyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl}benzonitrile mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP |
| No. of Spectral Trees | 1 |
| No. of Spectra | 913 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 4/15/2024 8:20:32 AM |
Identificators
| InChI | InChI=1S/C21H21N3O2S/c1-27-13-20(26)23-10-15-8-17(12-23)21-18(5-6-19(25)24(21)11-15)16-4-2-3-14(7-16)9-22/h2-7,15,17H,8,10-13H2,1H3/t15-,17+/m0/s1 |
| InChI Key | XAQHEMVGPQEXJA-DOTOQJQBSA-N |
| Canonical SMILES | CSCC(=O)N1CC2CC(C1)C3=C(C=CC(=O)N3C2)C4=CC=CC(=C4)C#N |
| CAS | |
| Splash | |
| Other Names | NAT11-289238 |