CID 3067295

1-piperazinehexanoic acid, 4-(2-methoxyphenyl)-, ethyl ester, dihydrochloride

Structural Information

Molecular Formula

C₁₉H₃₀N₂O₃

SMILES

CCOC(=O)CCCCCN1CCN(CC1)C2=CC=CC=C2OC

InChI

InChI=1S/C19H30N2O3/c1-3-24-19(22)11-5-4-8-12-20-13-15-21(16-14-20)17-9-6-7-10-18(17)23-2/h6-7,9-10H,3-5,8,11-16H2,1-2H3

InChIKey

CIHZGUZHMVYGRE-UHFFFAOYSA-N

Compound name

ethyl 6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 334.22565 Da
Monoisotopic Mass: 3.1
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]+	335.232926	184.2
[M+Na]+	357.214868	187.1
[M-H]-	333.218374	186.2
[M+NH4]+	352.259473	194.7
[M+K]+	373.188808	183.9
[M+H-H2O]+	317.222910	173.8
[M+HCOO]-	379.223851	199.6
[M+CH3COO]-	393.239501	211.0
[M+Na-2H]-	355.200316	184.0
[M]+	334.22510142	185.3
[M]-	334.22619858	185.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe