CID 1491713

(r)-3-amino-3-(4-cyano-phenyl)-propionic acid

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂

SMILES

C1=CC(=CC=C1C#N)[C@@H](CC(=O)O)N

InChI

InChI=1S/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1

InChIKey

JFPLLJRLBHIJPS-SECBINFHSA-N

Compound name

(3R)-3-amino-3-(4-cyanophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 190.07423 Da
Monoisotopic Mass: -1.7
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]+	191.081506	145.8
[M+Na]+	213.063448	154.0
[M-H]-	189.066954	147.3
[M+NH4]+	208.108053	162.0
[M+K]+	229.037388	151.2
[M+H-H2O]+	173.071490	133.3
[M+HCOO]-	235.072431	163.9
[M+CH3COO]-	249.088081	195.4
[M+Na-2H]-	211.048896	148.3
[M]+	190.07368142	138.6
[M]-	190.07477858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe