CID 568422

Ns00120209

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

CCOC(=O)C(CC1=CC=C(C=C1)Cl)N

InChI

InChI=1S/C11H14ClNO2/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3

InChIKey

ASDQNFHVGOPSDD-UHFFFAOYSA-N

Compound name

ethyl 2-amino-3-(4-chlorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 227.0713 Da
Monoisotopic Mass: 2.5
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]+	228.078576	149.5
[M+Na]+	250.060518	156.7
[M-H]-	226.064024	152.5
[M+NH4]+	245.105123	168.0
[M+K]+	266.034458	153.3
[M+H-H2O]+	210.068560	144.2
[M+HCOO]-	272.069501	168.0
[M+CH3COO]-	286.085151	190.7
[M+Na-2H]-	248.045966	152.2
[M]+	227.07075142	151.7
[M]-	227.07184858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe