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]+ 372.16280 187.3
[M+Na]+ 394.14474 190.5
[M-H]- 370.14824 194.1
[M+NH4]+ 389.18934 197.3
[M+K]+ 410.11868 185.5
[M+H-H2O]+ 354.15278 177.9
[M+HCOO]- 416.15372 197.7
[M+CH3COO]- 430.16937 213.2
[M+Na-2H]- 392.13019 187.0
[M]+ 371.15497 185.5
[M]- 371.15607 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