CID 6993648

2,4-dichloro-d-phenylalanine

Structural Information

Molecular Formula

C₉H₉Cl₂NO₂

SMILES

C1=CC(=C(C=C1Cl)Cl)C[C@H](C(=O)O)N

InChI

InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m1/s1

InChIKey

GWHQTNKPTXDNRM-MRVPVSSYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 67
Patents: 233.00104 Da
Monoisotopic Mass: -0.2
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	145.0
[M+Na]+	255.99026	153.8
[M-H]-	231.99376	146.7
[M+NH4]+	251.03486	163.2
[M+K]+	271.96420	148.6
[M+H-H2O]+	215.99830	141.6
[M+HCOO]-	277.99924	157.6
[M+CH3COO]-	292.01489	188.7
[M+Na-2H]-	253.97571	147.0
[M]+	233.00049	146.2
[M]-	233.00159	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe