CID 644215
164658-13-3
Structural Information
- Molecular Formula
- C18H18ClN5O
- SMILES
- C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO
- InChI
- InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
- InChIKey
- IYNDTACKOAXKBJ-UHFFFAOYSA-N
- Compound name
- 3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 356.12728 | 181.6 |
[M+Na]+ | 378.10922 | 188.9 |
[M-H]- | 354.11272 | 185.7 |
[M+NH4]+ | 373.15382 | 189.5 |
[M+K]+ | 394.08316 | 180.7 |
[M+H-H2O]+ | 338.11726 | 170.3 |
[M+HCOO]- | 400.11820 | 197.9 |
[M+CH3COO]- | 414.13385 | 190.3 |
[M+Na-2H]- | 376.09467 | 188.4 |
[M]+ | 355.11945 | 182.5 |
[M]- | 355.12055 | 182.5 |