CID 277939

26250-89-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)

InChIKey

DJYVEBBGKNAHKE-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 465
Patents: 179.09464 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]+	180.10192	139.8
[M+Na]+	202.08386	145.1
[M-H]-	178.08736	141.2
[M+NH4]+	197.12846	158.2
[M+K]+	218.05780	143.0
[M+H-H2O]+	162.09190	133.7
[M+HCOO]-	224.09284	161.5
[M+CH3COO]-	238.10849	180.8
[M+Na-2H]-	200.06931	143.6
[M]+	179.09409	137.2
[M]-	179.09519	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe