CID 24265090

682803-14-1

Structural Information

Molecular Formula

C₁₁H₁₅NO₃

SMILES

COC1=CC=C(C=C1)CC(CN)C(=O)O

InChI

InChI=1S/C11H15NO3/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)

InChIKey

DFKAWZDMKJDTFC-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-3-(4-methoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 209.1052 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]+	210.112476	146.8
[M+Na]+	232.094418	152.6
[M-H]-	208.097924	148.5
[M+NH4]+	227.139023	164.3
[M+K]+	248.068358	150.9
[M+H-H2O]+	192.102460	140.5
[M+HCOO]-	254.103401	168.5
[M+CH3COO]-	268.119051	187.2
[M+Na-2H]-	230.079866	149.4
[M]+	209.10465142	146.5
[M]-	209.10574858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe