CID 10998916

188812-95-5

Structural Information

Molecular Formula

C₉H₉Cl₂NO₂

SMILES

C1=C(C=C(C=C1Cl)Cl)C(CC(=O)O)N

InChI

InChI=1S/C9H9Cl2NO2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)

InChIKey

MQEZPQHIAIRXQC-UHFFFAOYSA-N

Compound name

3-amino-3-(3,5-dichlorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 233.00104 Da
Monoisotopic Mass: -0.7
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]+	234.00832	145.5
[M+Na]+	255.99026	157.8
[M+NH4]+	251.03486	153.3
[M+K]+	271.96420	152.0
[M-H]-	231.99376	146.6
[M+Na-2H]-	253.97571	150.7
[M]+	233.00049	147.9
[M]-	233.00159	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe