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

3
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	148.0
[M+Na]+	267.99026	157.3
[M-H]-	243.99376	151.5
[M+NH4]+	263.03486	166.8
[M+K]+	283.96420	152.4
[M+H-H2O]+	227.99830	144.2
[M+HCOO]-	289.99924	162.7
[M+CH3COO]-	304.01489	193.2
[M+Na-2H]-	265.97571	151.0
[M]+	245.00049	151.7
[M]-	245.00159	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe