CID 3053179

1-(4-phenylsulfonylphenyl)-3-piperidino-2-methylpropanone-1 hydrochloride

Structural Information

Molecular Formula
C21H25NO3S
SMILES
CC(CN1CCCCC1)C(=O)C2=CC=C(C=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H25NO3S/c1-17(16-22-14-6-3-7-15-22)21(23)18-10-12-20(13-11-18)26(24,25)19-8-4-2-5-9-19/h2,4-5,8-13,17H,3,6-7,14-16H2,1H3
InChIKey
XDWXIBLEWKJGGH-UHFFFAOYSA-N
Compound name
1-[4-(benzenesulfonyl)phenyl]-2-methyl-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.15552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.162796 187.3
[M+Na]+ 394.144738 190.5
[M-H]- 370.148244 194.1
[M+NH4]+ 389.189343 197.3
[M+K]+ 410.118678 185.5
[M+H-H2O]+ 354.152780 177.9
[M+HCOO]- 416.153721 197.7
[M+CH3COO]- 430.169371 213.2
[M+Na-2H]- 392.130186 187.0
[M]+ 371.15497142 185.5
[M]- 371.15606858 185.5
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