CID 16769365

3-{[(3-chlorophenyl)methyl]amino}propanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

C1=CC(=CC(=C1)Cl)CNCCC(=O)O

InChI

InChI=1S/C10H12ClNO2/c11-9-3-1-2-8(6-9)7-12-5-4-10(13)14/h1-3,6,12H,4-5,7H2,(H,13,14)

InChIKey

FIMNCYXVUOWDSL-UHFFFAOYSA-N

Compound name

3-[(3-chlorophenyl)methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 213.05565 Da
Monoisotopic Mass: -0.6
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]+	214.062926	144.2
[M+Na]+	236.044868	151.6
[M-H]-	212.048374	146.4
[M+NH4]+	231.089473	162.9
[M+K]+	252.018808	147.4
[M+H-H2O]+	196.052910	139.2
[M+HCOO]-	258.053851	163.1
[M+CH3COO]-	272.069501	185.6
[M+Na-2H]-	234.030316	149.3
[M]+	213.05510142	145.8
[M]-	213.05619858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe