CID 560957

1-tosylpiperidin-4-one

Structural Information

Molecular Formula

C₁₂H₁₅NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=O)CC2

InChI

InChI=1S/C12H15NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13/h2-5H,6-9H2,1H3

InChIKey

PCEBUFJFSAZGNQ-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylpiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 96
Patents: 253.07727 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.08455	154.4
[M+Na]+	276.06649	161.8
[M-H]-	252.06999	159.6
[M+NH4]+	271.11109	170.5
[M+K]+	292.04043	158.3
[M+H-H2O]+	236.07453	147.4
[M+HCOO]-	298.07547	168.4
[M+CH3COO]-	312.09112	189.9
[M+Na-2H]-	274.05194	157.1
[M]+	253.07672	153.8
[M]-	253.07782	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe