CID 57763211

2375268-50-9

Structural Information

Molecular Formula

C₉H₁₈N₂O₃S

SMILES

CN1CCN(CC1)C(=O)CCS(=O)(=O)C

InChI

InChI=1S/C9H18N2O3S/c1-10-4-6-11(7-5-10)9(12)3-8-15(2,13)14/h3-8H2,1-2H3

InChIKey

KKDGSIBTXOKRSD-UHFFFAOYSA-N

Compound name

1-(4-methylpiperazin-1-yl)-3-methylsulfonylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 234.10382 Da
Monoisotopic Mass: -1.2
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]+	235.11110	153.3
[M+Na]+	257.09304	161.7
[M+NH4]+	252.13764	159.0
[M+K]+	273.06698	156.2
[M-H]-	233.09654	151.4
[M+Na-2H]-	255.07849	155.1
[M]+	234.10327	154.0
[M]-	234.10437	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe