CID 67672

Einecs 206-475-2

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2

InChIKey

AAHQPLJUSLMHHR-UHFFFAOYSA-N

Compound name

3-chloro-1-(4-fluorophenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 382
Patents: 186.02477 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]+	187.03205	133.4
[M+Na]+	209.01399	142.7
[M-H]-	185.01749	135.9
[M+NH4]+	204.05859	154.2
[M+K]+	224.98793	138.7
[M+H-H2O]+	169.02203	128.0
[M+HCOO]-	231.02297	151.9
[M+CH3COO]-	245.03862	181.0
[M+Na-2H]-	206.99944	138.8
[M]+	186.02422	134.7
[M]-	186.02532	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe