CID 2737199

2-(piperazin-1-yl)propanoic acid dihydrate

Structural Information

Molecular Formula

C₇H₁₄N₂O₂

SMILES

CC(C(=O)O)N1CCNCC1

InChI

InChI=1S/C7H14N2O2/c1-6(7(10)11)9-4-2-8-3-5-9/h6,8H,2-5H2,1H3,(H,10,11)

InChIKey

ZZRODMZSMBWYDR-UHFFFAOYSA-N

Compound name

2-piperazin-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 368
Patents: 158.10553 Da
Monoisotopic Mass: -2.7
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]+	159.11281	136.4
[M+Na]+	181.09475	140.5
[M-H]-	157.09825	133.6
[M+NH4]+	176.13935	152.6
[M+K]+	197.06869	139.1
[M+H-H2O]+	141.10279	129.7
[M+HCOO]-	203.10373	150.3
[M+CH3COO]-	217.11938	171.5
[M+Na-2H]-	179.08020	139.2
[M]+	158.10498	129.5
[M]-	158.10608	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe