CID 127702

4-(4-chloro-phenyl)-1-{3-[2-(4-fluoro-phenyl)-[1,3]dithiolan-2-yl]-propyl}-piperidin-4-ol

Structural Information

Molecular Formula
C23H27ClFNOS2
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC3(SCCS3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
InChIKey
KVDKNVPAAQKHKD-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-[3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

451.12067 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12795 199.2
[M+Na]+ 474.10989 205.2
[M-H]- 450.11339 206.1
[M+NH4]+ 469.15449 213.1
[M+K]+ 490.08383 196.7
[M+H-H2O]+ 434.11793 191.1
[M+HCOO]- 496.11887 199.6
[M+CH3COO]- 510.13452 206.3
[M+Na-2H]- 472.09534 196.1
[M]+ 451.12012 197.3
[M]- 451.12122 197.3
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