CID 600223

Dtxsid20589408

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

C1CN(CCN1CC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C12H16N2O2/c15-12(16)10-13-6-8-14(9-7-13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)

InChIKey

HEGFSAAWYPTAQH-UHFFFAOYSA-N

Compound name

2-(4-phenylpiperazin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 48
Patents: 220.12119 Da
Monoisotopic Mass: -0.8
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]+	221.12847	150.3
[M+Na]+	243.11041	155.1
[M-H]-	219.11391	151.9
[M+NH4]+	238.15501	164.6
[M+K]+	259.08435	152.0
[M+H-H2O]+	203.11845	141.6
[M+HCOO]-	265.11939	166.5
[M+CH3COO]-	279.13504	185.1
[M+Na-2H]-	241.09586	154.1
[M]+	220.12064	145.4
[M]-	220.12174	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe