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

2
Patents

309.13986 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.147136 171.0
[M+Na]+ 332.129078 175.1
[M-H]- 308.132584 175.2
[M+NH4]+ 327.173683 184.3
[M+K]+ 348.103018 171.7
[M+H-H2O]+ 292.137120 163.3
[M+HCOO]- 354.138061 181.7
[M+CH3COO]- 368.153711 202.3
[M+Na-2H]- 330.114526 170.5
[M]+ 309.13931142 170.3
[M]- 309.14040858 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