CID 475394
6-chloro-4-(2-cyclopropylethynyl)-8-methoxy-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one
Structural Information
- Molecular Formula
- C15H11ClF3NO3
- SMILES
- COC1=CC(=CC2=C1NC(=O)OC2(C#CC3CC3)C(F)(F)F)Cl
- InChI
- InChI=1S/C15H11ClF3NO3/c1-22-11-7-9(16)6-10-12(11)20-13(21)23-14(10,15(17,18)19)5-4-8-2-3-8/h6-8H,2-3H2,1H3,(H,20,21)
- InChIKey
- UNLXKAIUAKRWRX-UHFFFAOYSA-N
- Compound name
- 6-chloro-4-(2-cyclopropylethynyl)-8-methoxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 346.04524 | 162.3 |
[M+Na]+ | 368.02718 | 180.1 |
[M-H]- | 344.03068 | 164.6 |
[M+NH4]+ | 363.07178 | 172.4 |
[M+K]+ | 384.00112 | 169.8 |
[M+H-H2O]+ | 328.03522 | 151.1 |
[M+HCOO]- | 390.03616 | 167.7 |
[M+CH3COO]- | 404.05181 | 212.1 |
[M+Na-2H]- | 366.01263 | 167.5 |
[M]+ | 345.03741 | 160.0 |
[M]- | 345.03851 | 160.0 |