CID 10559569

63999-80-4

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂

SMILES

C1=CC(=CC(=C1)C#N)CC(C(=O)O)N

InChI

InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)

InChIKey

ZHUOMTMPTNZOJE-UHFFFAOYSA-N

Compound name

2-amino-3-(3-cyanophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1167
Patents: 190.07423 Da
Monoisotopic Mass: -1.8
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]+	191.08151	145.8
[M+Na]+	213.06345	154.0
[M-H]-	189.06695	147.3
[M+NH4]+	208.10805	162.0
[M+K]+	229.03739	151.2
[M+H-H2O]+	173.07149	133.3
[M+HCOO]-	235.07243	163.9
[M+CH3COO]-	249.08808	195.4
[M+Na-2H]-	211.04890	148.3
[M]+	190.07368	138.6
[M]-	190.07478	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe