CID 39753

N-((2,4-dichlorophenoxy)acetyl)-l-alanine

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₄

SMILES

CC(C(=O)O)NC(=O)COC1=C(C=C(C=C1)Cl)Cl

InChI

InChI=1S/C11H11Cl2NO4/c1-6(11(16)17)14-10(15)5-18-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,14,15)(H,16,17)

InChIKey

SHQGIYUBFHJOPP-UHFFFAOYSA-N

Compound name

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 291.0065 Da
Monoisotopic Mass: 2.6
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]+	292.013776	156.6
[M+Na]+	313.995718	164.6
[M-H]-	289.999224	158.8
[M+NH4]+	309.040323	172.7
[M+K]+	329.969658	160.4
[M+H-H2O]+	274.003760	152.8
[M+HCOO]-	336.004701	169.1
[M+CH3COO]-	350.020351	198.8
[M+Na-2H]-	311.981166	157.8
[M]+	291.00595142	161.3
[M]-	291.00704858	161.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.