CID 19750

4-chloro-4'-fluorobutyrophenone

Structural Information

Molecular Formula

C₁₀H₁₀ClFO

SMILES

C1=CC(=CC=C1C(=O)CCCCl)F

InChI

InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2

InChIKey

HXAOUYGZEOZTJO-UHFFFAOYSA-N

Compound name

4-chloro-1-(4-fluorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 10
References: 910
Patents: 200.04042 Da
Monoisotopic Mass: 2.6
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]+	201.04770	138.2
[M+Na]+	223.02964	147.0
[M-H]-	199.03314	140.5
[M+NH4]+	218.07424	158.4
[M+K]+	239.00358	142.8
[M+H-H2O]+	183.03768	132.6
[M+HCOO]-	245.03862	156.3
[M+CH3COO]-	259.05427	184.0
[M+Na-2H]-	221.01509	143.0
[M]+	200.03987	139.9
[M]-	200.04097	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe