CID 8805

4'-(chloroacetyl)acetanilide

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂

SMILES

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

InChI

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

InChIKey

VMMDOCYDNRLESP-UHFFFAOYSA-N

Compound name

N-[4-(2-chloroacetyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 134
Patents: 211.04001 Da
Monoisotopic Mass: 1.9
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]+	212.04729	142.9
[M+Na]+	234.02923	150.9
[M-H]-	210.03273	146.7
[M+NH4]+	229.07383	162.3
[M+K]+	250.00317	147.4
[M+H-H2O]+	194.03727	137.9
[M+HCOO]-	256.03821	162.6
[M+CH3COO]-	270.05386	187.4
[M+Na-2H]-	232.01468	147.3
[M]+	211.03946	145.1
[M]-	211.04056	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe