CID 11438771

Basimglurant

Structural Information

Molecular Formula
C18H13ClFN3
SMILES
CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl
InChI
InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
InChIKey
UPZWINBEAHDTLA-UHFFFAOYSA-N
Compound name
2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

206
Patents

325.07822 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08550 174.5
[M+Na]+ 348.06744 190.9
[M+NH4]+ 343.11204 178.5
[M+K]+ 364.04138 180.0
[M-H]- 324.07094 169.7
[M+Na-2H]- 346.05289 180.2
[M]+ 325.07767 175.1
[M]- 325.07877 175.1
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