CID 7587

4'-chloroacetoacetanilide

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂

SMILES

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

InChI

InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)

InChIKey

JMRJWEJJUKUBEA-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 226
Patents: 211.04001 Da
Monoisotopic Mass: 2.1
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]+	212.047286	142.9
[M+Na]+	234.029228	150.9
[M-H]-	210.032734	146.7
[M+NH4]+	229.073833	162.3
[M+K]+	250.003168	147.4
[M+H-H2O]+	194.037270	137.9
[M+HCOO]-	256.038211	162.6
[M+CH3COO]-	270.053861	187.4
[M+Na-2H]-	232.014676	147.3
[M]+	211.03946142	145.1
[M]-	211.04055858	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe