Spectrum Details
T3DB ID:Not Available
Compound Name:Not Available
Derivative IUPAC Name:3-[7-chloro-5-(2-fluorophenyl)-2-oxo-3-[(trimethylsilyl)oxy]-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile
Derivative SMILES:C[Si](C)(C)OC1N=C(C2=CC=CC=C2F)C2=CC(Cl)=CC=C2N(CCC#N)C1=O
Derivative InChIKey:InChIKey=BDXYXPMAGZUOLT-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-0ir9-8139300000-76aa398fb739bbfd5ec5
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C21H21ClFN3O2Si
Molecular Weight (Monoisotopic Mass):429.108 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1N=C(C2=CC=CC=C2F)C2=CC(Cl)=CC=C2N(CCC#N)C1=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file758 Bytes
Generated list of m/z values for the spectrum (TXT)Download file758 Bytes
mzML formatted file (MZML)Download file4.64 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]