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 168.1
[M+Na]+ 316.13418 171.4
[M-H]- 292.13768 172.0
[M+NH4]+ 311.17878 181.9
[M+K]+ 332.10812 168.0
[M+H-H2O]+ 276.14222 160.0
[M+HCOO]- 338.14316 178.8
[M+CH3COO]- 352.15881 201.5
[M+Na-2H]- 314.11963 165.4
[M]+ 293.14441 166.5
[M]- 293.14551 166.5
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