CID 114361

63867-55-0

Structural Information

Molecular Formula

C₈H₁₆N₂O

SMILES

CCC(=O)N1CCN(CC1)C

InChI

InChI=1S/C8H16N2O/c1-3-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3

InChIKey

WZHVLILJVZZLNS-UHFFFAOYSA-N

Compound name

1-(4-methylpiperazin-1-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 731
Patents: 156.12627 Da
Monoisotopic Mass: 0.0
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]+	157.13355	136.2
[M+Na]+	179.11549	142.0
[M-H]-	155.11899	136.3
[M+NH4]+	174.16009	154.5
[M+K]+	195.08943	141.3
[M+H-H2O]+	139.12353	129.2
[M+HCOO]-	201.12447	153.6
[M+CH3COO]-	215.14012	177.2
[M+Na-2H]-	177.10094	140.0
[M]+	156.12572	132.9
[M]-	156.12682	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe