CID 38215

Gamma-chloroacetoacetanilide

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂

SMILES

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

InChI

InChI=1S/C10H10ClNO2/c11-7-9(13)6-10(14)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)

InChIKey

CJLSDBRIXZFCKV-UHFFFAOYSA-N

Compound name

4-chloro-3-oxo-N-phenylbutanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 83
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]+	212.04729	143.6
[M+Na]+	234.02923	155.4
[M+NH4]+	229.07383	151.5
[M+K]+	250.00317	149.1
[M-H]-	210.03273	145.3
[M+Na-2H]-	232.01468	150.1
[M]+	211.03946	145.8
[M]-	211.04056	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe