CID 155385439
Khk-in-3
Structural Information
- Molecular Formula
- C18H22F3N7O
- SMILES
- C[C@H]1CCN1C2=NC(=CC(=N2)C(F)(F)F)C3=CN(N=C3)CC(=O)N4CCNCC4
- InChI
- InChI=1S/C18H22F3N7O/c1-12-2-5-28(12)17-24-14(8-15(25-17)18(19,20)21)13-9-23-27(10-13)11-16(29)26-6-3-22-4-7-26/h8-10,12,22H,2-7,11H2,1H3/t12-/m0/s1
- InChIKey
- HAUDFIFEGDNKJX-LBPRGKRZSA-N
- Compound name
- 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-piperazin-1-ylethanone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 410.19108 | 200.8 |
[M+Na]+ | 432.17302 | 205.7 |
[M-H]- | 408.17652 | 198.5 |
[M+NH4]+ | 427.21762 | 196.4 |
[M+K]+ | 448.14696 | 201.2 |
[M+H-H2O]+ | 392.18106 | 180.3 |
[M+HCOO]- | 454.18200 | 203.4 |
[M+CH3COO]- | 468.19765 | 222.3 |
[M+Na-2H]- | 430.15847 | 196.5 |
[M]+ | 409.18325 | 200.3 |
[M]- | 409.18435 | 200.3 |