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

compound 2d structure
3
Annotation Hits

91
References

1489
Patents

433.16354 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17082 197.6
[M+Na]+ 456.15276 207.9
[M+NH4]+ 451.19736 203.7
[M+K]+ 472.12670 201.0
[M-H]- 432.15626 200.2
[M+Na-2H]- 454.13821 203.2
[M]+ 433.16299 200.0
[M]- 433.16409 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe