CID 3073930

Piperazine, 1-(3-((3,4-dihydro-2h-1-benzothiopyran-8-yl)oxy)propyl)-4-(4-fluorophenyl)-

Structural Information

Molecular Formula
C22H27FN2OS
SMILES
C1CC2=C(C(=CC=C2)OCCCN3CCN(CC3)C4=CC=C(C=C4)F)SC1
InChI
InChI=1S/C22H27FN2OS/c23-19-7-9-20(10-8-19)25-14-12-24(13-15-25)11-3-16-26-21-6-1-4-18-5-2-17-27-22(18)21/h1,4,6-10H,2-3,5,11-17H2
InChIKey
ZIHURQJMGXJYJF-UHFFFAOYSA-N
Compound name
1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-4-(4-fluorophenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

386.1828 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19008 190.8
[M+Na]+ 409.17202 194.5
[M-H]- 385.17552 194.9
[M+NH4]+ 404.21662 200.3
[M+K]+ 425.14596 187.4
[M+H-H2O]+ 369.18006 178.7
[M+HCOO]- 431.18100 198.0
[M+CH3COO]- 445.19665 197.4
[M+Na-2H]- 407.15747 190.0
[M]+ 386.18225 186.3
[M]- 386.18335 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe