CID 3044259

1-piperazineacetic acid, 4-phenyl-, ethyl ester

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₂

SMILES

CCOC(=O)CN1CCN(CC1)C2=CC=CC=C2

InChI

InChI=1S/C14H20N2O2/c1-2-18-14(17)12-15-8-10-16(11-9-15)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3

InChIKey

OHSLVANDVCNDGK-UHFFFAOYSA-N

Compound name

ethyl 2-(4-phenylpiperazin-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 248.15248 Da
Monoisotopic Mass: 2.1
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]+	249.15976	159.1
[M+Na]+	271.14170	163.4
[M-H]-	247.14520	161.7
[M+NH4]+	266.18630	173.0
[M+K]+	287.11564	160.8
[M+H-H2O]+	231.14974	149.6
[M+HCOO]-	293.15068	176.0
[M+CH3COO]-	307.16633	192.9
[M+Na-2H]-	269.12715	162.2
[M]+	248.15193	156.6
[M]-	248.15303	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe