CID 3053161

1-(4-methylsulfinylphenyl)piperidino-2-methylpropanone-1 fumarate

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CC(CN1CCCCC1)C(=O)C2=CC=C(C=C2)S(=O)C
InChI
InChI=1S/C16H23NO2S/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(9-7-14)20(2)19/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey
VUPPCEDMPYVKMZ-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-methylsulfinylphenyl)-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

293.14496 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15224 167.2
[M+Na]+ 316.13418 177.6
[M+NH4]+ 311.17878 174.8
[M+K]+ 332.10812 169.9
[M-H]- 292.13768 169.9
[M+Na-2H]- 314.11963 172.4
[M]+ 293.14441 169.7
[M]- 293.14551 169.7
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