CID 3862879

1181458-07-0

Structural Information

Molecular Formula

C₉H₁₈N₂O

SMILES

CC(C)CC(=O)N1CCNCC1

InChI

InChI=1S/C9H18N2O/c1-8(2)7-9(12)11-5-3-10-4-6-11/h8,10H,3-7H2,1-2H3

InChIKey

OHUHHACSCXRQJS-UHFFFAOYSA-N

Compound name

3-methyl-1-piperazin-1-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 170.1419 Da
Monoisotopic Mass: 0.3
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]+	171.14918	142.0
[M+Na]+	193.13112	145.8
[M-H]-	169.13462	140.3
[M+NH4]+	188.17572	158.7
[M+K]+	209.10506	144.4
[M+H-H2O]+	153.13916	134.9
[M+HCOO]-	215.14010	156.5
[M+CH3COO]-	229.15575	177.3
[M+Na-2H]-	191.11657	144.3
[M]+	170.14135	136.2
[M]-	170.14245	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe