Spectrum Details
CDB ID:CDB005145
Compound Name:2-Oxo-3-phenylpropanoic acid (Mixture oxo and keto)
Derivative IUPAC Name:tert-butyldimethylsilyl 2-oxo-3-phenylpropanoate
Derivative SMILES:CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC1=CC=CC=C1
Derivative InChIKey:InChIKey=QFDIYUATKSSOLN-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive
Splash Key:Not Available
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:C9H8O3
Molecular Weight (Monoisotopic Mass):164.0473 Da
Derivative Type:TBDMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC1=CC=CC=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file742 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available