CID 160212

2-chloroacetoacetanilide

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂

SMILES

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

InChI

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

InChIKey

LBHYOONLWAWEAA-UHFFFAOYSA-N

Compound name

2-chloro-3-oxo-N-phenylbutanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 166
Patents: 211.04001 Da
Monoisotopic Mass: 2.2
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	143.4
[M+Na]+	234.029228	150.2
[M-H]-	210.032734	146.9
[M+NH4]+	229.073833	162.4
[M+K]+	250.003168	147.2
[M+H-H2O]+	194.037270	138.3
[M+HCOO]-	256.038211	162.1
[M+CH3COO]-	270.053861	187.2
[M+Na-2H]-	232.014676	147.3
[M]+	211.03946142	144.6
[M]-	211.04055858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe