CID 68254185

Atabecestat

Structural Information

Molecular Formula
C18H14FN5OS
SMILES
C[C@]1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
InChI
InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKey
VLLFGVHGKLDDLW-SFHVURJKSA-N
Compound name
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

206
Patents

367.0903 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09758 178.8
[M+Na]+ 390.07952 191.0
[M+NH4]+ 385.12412 183.0
[M+K]+ 406.05346 177.9
[M-H]- 366.08302 175.6
[M+Na-2H]- 388.06497 185.8
[M]+ 367.08975 179.3
[M]- 367.09085 179.3
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