CID 65998
Lubeluzole
Structural Information
- Molecular Formula
- C22H25F2N3O2S
- SMILES
- CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
- InChI
- InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
- InChIKey
- OZFSWVOEXHGDES-INIZCTEOSA-N
- Compound name
- (2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 434.17082 | 198.7 |
[M+Na]+ | 456.15276 | 204.6 |
[M-H]- | 432.15626 | 203.6 |
[M+NH4]+ | 451.19736 | 208.3 |
[M+K]+ | 472.12670 | 198.6 |
[M+H-H2O]+ | 416.16080 | 187.2 |
[M+HCOO]- | 478.16174 | 209.1 |
[M+CH3COO]- | 492.17739 | 206.2 |
[M+Na-2H]- | 454.13821 | 195.9 |
[M]+ | 433.16299 | 198.9 |
[M]- | 433.16409 | 198.9 |