CID 3053165

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

Structural Information

Molecular Formula
C16H23NO3S
SMILES
CC(CN1CCCCC1)C(=O)C2=CC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C16H23NO3S/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(9-7-14)21(2,19)20/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey
BQTIUXARJJFCEQ-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-methylsulfonylphenyl)-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.13986 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14714 171.0
[M+Na]+ 332.12908 175.1
[M-H]- 308.13258 175.2
[M+NH4]+ 327.17368 184.3
[M+K]+ 348.10302 171.7
[M+H-H2O]+ 292.13712 163.3
[M+HCOO]- 354.13806 181.7
[M+CH3COO]- 368.15371 202.3
[M+Na-2H]- 330.11453 170.5
[M]+ 309.13931 170.3
[M]- 309.14041 170.3
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