Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive (HMDB0253798)
Spectrum Details
| HMDB ID: | HMDB0253798 |
|---|---|
| Compound Name: | 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC1=NOC(C2=CC=C(CSCCC(=O)O)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid GC-MS (TBDMS_1_2) - 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: | C23H23ClN2O5S |
| Molecular Weight (Monoisotopic Mass): | 474.1016 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1=NOC(C2=CC=C(CSCCC(=O)O)C=C2)=C1N(C(=O)OC(C)C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 760 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available