CID 42537

Brn 0902388

Structural Information

Molecular Formula
C23H26FN3OS
SMILES
CSC1=NC2=CC=CC=C2N1C3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H26FN3OS/c1-29-23-25-20-5-2-3-6-21(20)27(23)19-12-15-26(16-13-19)14-4-7-22(28)17-8-10-18(24)11-9-17/h2-3,5-6,8-11,19H,4,7,12-16H2,1H3
InChIKey
BVGPDNRHQWKRSI-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-(2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

411.17807 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18535 198.6
[M+Na]+ 434.16729 212.1
[M+NH4]+ 429.21189 205.7
[M+K]+ 450.14123 202.9
[M-H]- 410.17079 202.4
[M+Na-2H]- 432.15274 205.1
[M]+ 411.17752 202.0
[M]- 411.17862 202.0
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