CID 213146

25589-43-9

Structural Information

Molecular Formula

C₁₀H₉Cl₂NO₃

SMILES

C1=CC(=C(C=C1Cl)NC(=O)CCC(=O)O)Cl

InChI

InChI=1S/C10H9Cl2NO3/c11-6-1-2-7(12)8(5-6)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)

InChIKey

YBAQARIOHDXQBJ-UHFFFAOYSA-N

Compound name

4-(2,5-dichloroanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 14
Patents: 260.99594 Da
Monoisotopic Mass: 1.6
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]+	262.003216	150.6
[M+Na]+	283.985158	159.3
[M-H]-	259.988664	152.7
[M+NH4]+	279.029763	167.9
[M+K]+	299.959098	154.2
[M+H-H2O]+	243.993200	146.9
[M+HCOO]-	305.994141	164.0
[M+CH3COO]-	320.009791	192.8
[M+Na-2H]-	281.970606	153.2
[M]+	260.99539142	153.9
[M]-	260.99648858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe