CID 74890

2',5'-dichloroacetoacetanilide

Structural Information

Molecular Formula

C₁₀H₉Cl₂NO₂

SMILES

CC(=O)CC(=O)NC1=C(C=CC(=C1)Cl)Cl

InChI

InChI=1S/C10H9Cl2NO2/c1-6(14)4-10(15)13-9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,13,15)

InChIKey

HLMZZYYGOKOOTA-UHFFFAOYSA-N

Compound name

N-(2,5-dichlorophenyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 68
Patents: 245.00104 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]+	246.00832	148.6
[M+Na]+	267.99026	161.7
[M+NH4]+	263.03486	156.6
[M+K]+	283.96420	155.1
[M-H]-	243.99376	150.2
[M+Na-2H]-	265.97571	154.6
[M]+	245.00049	151.4
[M]-	245.00159	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe