CID 3055446

1-piperazinepropionic acid, 4-(2-(benzyloxy)ethyl)-, hemihydrate

Structural Information

Molecular Formula

C₁₆H₂₄N₂O₃

SMILES

C1CN(CCN1CCC(=O)O)CCOCC2=CC=CC=C2

InChI

InChI=1S/C16H24N2O3/c19-16(20)6-7-17-8-10-18(11-9-17)12-13-21-14-15-4-2-1-3-5-15/h1-5H,6-14H2,(H,19,20)

InChIKey

AUMVSBGZUADBLE-UHFFFAOYSA-N

Compound name

3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 292.17868 Da
Monoisotopic Mass: -1.4
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]+	293.185956	170.8
[M+Na]+	315.167898	173.5
[M-H]-	291.171404	171.5
[M+NH4]+	310.212503	181.9
[M+K]+	331.141838	170.1
[M+H-H2O]+	275.175940	161.0
[M+HCOO]-	337.176881	185.7
[M+CH3COO]-	351.192531	199.1
[M+Na-2H]-	313.153346	172.5
[M]+	292.17813142	168.6
[M]-	292.17922858	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.