CID 169545

Dtxsid20955462

Structural Information

Molecular Formula

C₁₁H₁₃Cl₂NO₂

SMILES

CCOC(=O)[C@H](C)NC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C11H13Cl2NO2/c1-3-16-11(15)7(2)14-8-4-5-9(12)10(13)6-8/h4-7,14H,3H2,1-2H3/t7-/m0/s1

InChIKey

TUFYEVMTXRPQQK-ZETCQYMHSA-N

Compound name

ethyl (2S)-2-(3,4-dichloroanilino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 261.03235 Da
Monoisotopic Mass: 3.9
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]+	262.039626	153.8
[M+Na]+	284.021568	162.3
[M-H]-	260.025074	157.0
[M+NH4]+	279.066173	171.9
[M+K]+	299.995508	157.8
[M+H-H2O]+	244.029610	149.6
[M+HCOO]-	306.030551	167.9
[M+CH3COO]-	320.046201	197.0
[M+Na-2H]-	282.007016	156.2
[M]+	261.03180142	158.5
[M]-	261.03289858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe