CID 48212

66859-66-3

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

CCOC(=O)C(CCN)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H16ClNO2/c1-2-16-12(15)11(7-8-14)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3

InChIKey

YKOBTKHVYUTLTE-UHFFFAOYSA-N

Compound name

ethyl 4-amino-2-(4-chlorophenyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 241.08696 Da
Monoisotopic Mass: 2.2
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]+	242.094236	154.2
[M+Na]+	264.076178	161.0
[M-H]-	240.079684	157.0
[M+NH4]+	259.120783	172.2
[M+K]+	280.050118	157.3
[M+H-H2O]+	224.084220	148.7
[M+HCOO]-	286.085161	172.3
[M+CH3COO]-	300.100811	193.7
[M+Na-2H]-	262.061626	156.3
[M]+	241.08641142	156.7
[M]-	241.08750858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe