CID 24698309

1043687-82-6

Structural Information

Molecular Formula

C₉H₉Cl₂NO₂

SMILES

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

InChI

InChI=1S/C9H9Cl2NO2/c1-9(12,8(13)14)5-2-3-6(10)7(11)4-5/h2-4H,12H2,1H3,(H,13,14)

InChIKey

IBUQLJLHWNSERX-UHFFFAOYSA-N

Compound name

2-amino-2-(3,4-dichlorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 233.00104 Da
Monoisotopic Mass: -0.3
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	155.0
[M-H]-	231.99376	147.4
[M+NH4]+	251.03486	163.9
[M+K]+	271.96420	149.7
[M+H-H2O]+	215.99830	142.4
[M+HCOO]-	277.99924	157.5
[M+CH3COO]-	292.01489	188.2
[M+Na-2H]-	253.97571	149.3
[M]+	233.00049	146.7
[M]-	233.00159	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe