CID 13345094

2825005-70-5

Structural Information

Molecular Formula

C₁₃H₂₅N₃O

SMILES

CC(C(=O)N1CCCCCC1)N2CCNCC2

InChI

InChI=1S/C13H25N3O/c1-12(15-10-6-14-7-11-15)13(17)16-8-4-2-3-5-9-16/h12,14H,2-11H2,1H3

InChIKey

IORVJBVHTXJJKA-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-2-piperazin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.19977 Da
Monoisotopic Mass: 0.7
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]+	240.20705	156.4
[M+Na]+	262.18899	155.6
[M-H]-	238.19249	156.4
[M+NH4]+	257.23359	167.1
[M+K]+	278.16293	157.1
[M+H-H2O]+	222.19703	145.9
[M+HCOO]-	284.19797	165.3
[M+CH3COO]-	298.21362	190.5
[M+Na-2H]-	260.17444	156.1
[M]+	239.19922	143.2
[M]-	239.20032	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe