CID 25058137
Chembl456649
Structural Information
- Molecular Formula
- C19H10BrClFN5O
- SMILES
- C1=CC(=C(C(=C1CC2=NNC3=C2C=CN=N3)F)OC4=CC(=CC(=C4)C#N)Cl)Br
- InChI
- InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
- InChIKey
- OHQMEDBYNUAVNE-UHFFFAOYSA-N
- Compound name
- 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 457.98140 | 190.6 |
[M+Na]+ | 479.96334 | 207.0 |
[M-H]- | 455.96684 | 192.8 |
[M+NH4]+ | 475.00794 | 199.3 |
[M+K]+ | 495.93728 | 189.6 |
[M+H-H2O]+ | 439.97138 | 179.0 |
[M+HCOO]- | 501.97232 | 200.8 |
[M+CH3COO]- | 515.98797 | 199.6 |
[M+Na-2H]- | 477.94879 | 193.3 |
[M]+ | 456.97357 | 204.8 |
[M]- | 456.97467 | 204.8 |