CID 6102761
4-({(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile
Structural Information
- Molecular Formula
- C18H20F3N3O3
- SMILES
- C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)C2=CC=C(C=C2)C#N
- InChI
- InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
- InChIKey
- IWFSHKKFDSWNLZ-BWACUDIHSA-N
- Compound name
- 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 384.15298 | 185.9 |
[M+Na]+ | 406.13492 | 192.9 |
[M-H]- | 382.13842 | 183.4 |
[M+NH4]+ | 401.17952 | 192.8 |
[M+K]+ | 422.10886 | 188.8 |
[M+H-H2O]+ | 366.14296 | 169.2 |
[M+HCOO]- | 428.14390 | 190.7 |
[M+CH3COO]- | 442.15955 | 225.7 |
[M+Na-2H]- | 404.12037 | 183.7 |
[M]+ | 383.14515 | 174.7 |
[M]- | 383.14625 | 174.7 |