CID 55979

89583-19-7

Structural Information

Molecular Formula

C₆H₁₂ClNO₂

SMILES

CN(CCC(=O)O)CCCl

InChI

InChI=1S/C6H12ClNO2/c1-8(5-3-7)4-2-6(9)10/h2-5H2,1H3,(H,9,10)

InChIKey

GNVBQCLBKHRFKJ-UHFFFAOYSA-N

Compound name

3-[2-chloroethyl(methyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 165.05565 Da
Monoisotopic Mass: -1.9
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]+	166.062926	133.8
[M+Na]+	188.044868	140.7
[M-H]-	164.048374	134.1
[M+NH4]+	183.089473	155.0
[M+K]+	204.018808	139.4
[M+H-H2O]+	148.052910	129.9
[M+HCOO]-	210.053851	152.8
[M+CH3COO]-	224.069501	180.6
[M+Na-2H]-	186.030316	138.1
[M]+	165.05510142	137.0
[M]-	165.05619858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.