CID 6474644

Ucsf 178

Structural Information

Molecular Formula
C23H25ClFNO3S
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C/C(=C/C(=O)C3=CC=C(C=C3)F)/SCCO
InChI
InChI=1S/C23H25ClFNO3S/c24-19-5-3-18(4-6-19)23(29)9-11-26(12-10-23)16-21(30-14-13-27)15-22(28)17-1-7-20(25)8-2-17/h1-8,15,27,29H,9-14,16H2/b21-15-
InChIKey
CKWNWTRJMDCGAS-QNGOZBTKSA-N
Compound name
(Z)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)-3-(2-hydroxyethylsulfanyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.12277 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.13005 201.4
[M+Na]+ 472.11199 205.6
[M-H]- 448.11549 204.3
[M+NH4]+ 467.15659 210.4
[M+K]+ 488.08593 197.5
[M+H-H2O]+ 432.12003 192.7
[M+HCOO]- 494.12097 204.1
[M+CH3COO]- 508.13662 221.9
[M+Na-2H]- 470.09744 198.0
[M]+ 449.12222 200.5
[M]- 449.12332 200.5
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

No patent data available for this compound.