CID 219277

4-(4-chlorophenyl)butan-2-one

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

CC(=O)CCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H11ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3

InChIKey

NHWRHEOCEWDYPJ-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 209
Patents: 182.04984 Da
Monoisotopic Mass: 2.5
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]+	183.05712	136.2
[M+Na]+	205.03906	150.5
[M+NH4]+	200.08366	145.7
[M+K]+	221.01300	142.8
[M-H]-	181.04256	138.8
[M+Na-2H]-	203.02451	143.9
[M]+	182.04929	139.4
[M]-	182.05039	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe