CID 75392509

3-methanesulfonyl-1-[4-(prop-2-yn-1-yl)piperazin-1-yl]propan-1-one

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃S

SMILES

CS(=O)(=O)CCC(=O)N1CCN(CC1)CC#C

InChI

InChI=1S/C11H18N2O3S/c1-3-5-12-6-8-13(9-7-12)11(14)4-10-17(2,15)16/h1H,4-10H2,2H3

InChIKey

ZLWTVXCYEJTAMU-UHFFFAOYSA-N

Compound name

3-methylsulfonyl-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.10382 Da
Monoisotopic Mass: -1.0
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]+	259.111096	159.4
[M+Na]+	281.093038	167.0
[M-H]-	257.096544	158.6
[M+NH4]+	276.137643	172.2
[M+K]+	297.066978	164.2
[M+H-H2O]+	241.101080	146.5
[M+HCOO]-	303.102021	165.2
[M+CH3COO]-	317.117671	198.3
[M+Na-2H]-	279.078486	158.9
[M]+	258.10327142	154.3
[M]-	258.10436858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.