CID 117072551
Bay-598
Structural Information
- Molecular Formula
- C22H20Cl2F2N6O3
- SMILES
- CCN([C@H]1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)CO
- InChI
- InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
- InChIKey
- OTTJIRVZJJGFTK-SFHVURJKSA-N
- Compound name
- N-[(4S)-2-[N-cyano-N'-[3-(difluoromethoxy)phenyl]carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 525.10148 | 216.7 |
[M+Na]+ | 547.08342 | 223.9 |
[M-H]- | 523.08692 | 219.4 |
[M+NH4]+ | 542.12802 | 221.3 |
[M+K]+ | 563.05736 | 217.3 |
[M+H-H2O]+ | 507.09146 | 198.6 |
[M+HCOO]- | 569.09240 | 223.5 |
[M+CH3COO]- | 583.10805 | 254.4 |
[M+Na-2H]- | 545.06887 | 211.6 |
[M]+ | 524.09365 | 214.0 |
[M]- | 524.09475 | 214.0 |