CID 3053175

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

Structural Information

Molecular Formula
C19H29NO3S
SMILES
CCCCS(=O)(=O)C1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
InChI
InChI=1S/C19H29NO3S/c1-3-4-14-24(22,23)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3
InChIKey
LUZCTXKZFTVYNN-UHFFFAOYSA-N
Compound name
1-(4-butylsulfonylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.18683 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19411 184.1
[M+Na]+ 374.17605 186.8
[M-H]- 350.17955 187.6
[M+NH4]+ 369.22065 195.6
[M+K]+ 390.14999 182.7
[M+H-H2O]+ 334.18409 175.8
[M+HCOO]- 396.18503 193.7
[M+CH3COO]- 410.20068 211.2
[M+Na-2H]- 372.16150 182.1
[M]+ 351.18628 184.3
[M]- 351.18738 184.3
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