CID 62230060

Dtxsid40891570

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₃

SMILES

C1CN(CCN1C2=CC=CC=C2Cl)C(=O)CC(=O)O

InChI

InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19)

InChIKey

XHCNVUPFYLKTEJ-UHFFFAOYSA-N

Compound name

3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.07712 Da
Monoisotopic Mass: 1.6
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]+	283.084396	161.1
[M+Na]+	305.066338	167.0
[M-H]-	281.069844	162.9
[M+NH4]+	300.110943	173.9
[M+K]+	321.040278	162.6
[M+H-H2O]+	265.074380	153.1
[M+HCOO]-	327.075321	171.8
[M+CH3COO]-	341.090971	194.6
[M+Na-2H]-	303.051786	162.2
[M]+	282.07657142	159.1
[M]-	282.07766858	159.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.