CID 65445237

Methyl 2-amino-4-(4-methoxyphenyl)butanoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

COC1=CC=C(C=C1)CCC(C(=O)OC)N

InChI

InChI=1S/C12H17NO3/c1-15-10-6-3-9(4-7-10)5-8-11(13)12(14)16-2/h3-4,6-7,11H,5,8,13H2,1-2H3

InChIKey

UBKLSQJKOLOXHM-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-(4-methoxyphenyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.12085 Da
Monoisotopic Mass: 1.5
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]+	224.128126	151.3
[M+Na]+	246.110068	157.1
[M-H]-	222.113574	154.2
[M+NH4]+	241.154673	169.0
[M+K]+	262.084008	156.1
[M+H-H2O]+	206.118110	144.6
[M+HCOO]-	268.119051	174.1
[M+CH3COO]-	282.134701	192.0
[M+Na-2H]-	244.095516	153.8
[M]+	223.12030142	153.1
[M]-	223.12139858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.