CID 3062951

99507-53-6

Structural Information

Molecular Formula
C20H22ClNOS
SMILES
C1CCN(CC1)C(=O)CC(C2=CC=C(C=C2)Cl)SC3=CC=CC=C3
InChI
InChI=1S/C20H22ClNOS/c21-17-11-9-16(10-12-17)19(24-18-7-3-1-4-8-18)15-20(23)22-13-5-2-6-14-22/h1,3-4,7-12,19H,2,5-6,13-15H2
InChIKey
RXYUWKFAAXICIY-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.11105 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11833 182.5
[M+Na]+ 382.10027 186.4
[M-H]- 358.10377 189.2
[M+NH4]+ 377.14487 194.3
[M+K]+ 398.07421 179.6
[M+H-H2O]+ 342.10831 173.6
[M+HCOO]- 404.10925 189.6
[M+CH3COO]- 418.12490 190.8
[M+Na-2H]- 380.08572 181.0
[M]+ 359.11050 181.6
[M]- 359.11160 181.6
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

No patent data available for this compound.