CID 72640

1,4-piperazinediacetic acid

Structural Information

Molecular Formula

C₈H₁₄N₂O₄

SMILES

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

InChI

InChI=1S/C8H14N2O4/c11-7(12)5-9-1-2-10(4-3-9)6-8(13)14/h1-6H2,(H,11,12)(H,13,14)

InChIKey

JERMFLFKXHHROS-UHFFFAOYSA-N

Compound name

2-[4-(carboxymethyl)piperazin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 190
Patents: 202.09535 Da
Monoisotopic Mass: -5.3
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]+	203.102626	144.2
[M+Na]+	225.084568	148.9
[M-H]-	201.088074	141.5
[M+NH4]+	220.129173	158.7
[M+K]+	241.058508	147.7
[M+H-H2O]+	185.092610	137.2
[M+HCOO]-	247.093551	158.3
[M+CH3COO]-	261.109201	179.2
[M+Na-2H]-	223.070016	145.9
[M]+	202.09480142	140.2
[M]-	202.09589858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe