Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive (HMDB0254805)
Spectrum Details
| HMDB ID: | HMDB0254805 |
|---|---|
| Compound Name: | 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C=C1)C1=NC=C2CN=C(C3=C(F)C=CC=C3F)C3=CC(Cl)=CC=C3C2=N1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic 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: | C25H15ClF2N4O2 |
| Molecular Weight (Monoisotopic Mass): | 476.0852 Da |
| Derivative Type: | TBDMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)N(C1=CC=C(C(=O)O)C=C1)C1=NC=C2CN=C(C3=C(F)C=CC=C3F)C3=CC(Cl)=CC=C3C2=N1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available