CID 5706681

268734-28-7

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

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

InChI

InChI=1S/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1

InChIKey

URIOIHMVAXZFMB-MRVPVSSYSA-N

Compound name

(3R)-3-amino-4-(2-chlorophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 343
Patents: 213.05565 Da
Monoisotopic Mass: -0.8
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]+	214.062926	144.9
[M+Na]+	236.044868	152.1
[M-H]-	212.048374	146.7
[M+NH4]+	231.089473	163.2
[M+K]+	252.018808	148.0
[M+H-H2O]+	196.052910	140.1
[M+HCOO]-	258.053851	162.2
[M+CH3COO]-	272.069501	185.8
[M+Na-2H]-	234.030316	147.7
[M]+	213.05510142	144.9
[M]-	213.05619858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe