CID 39104269

696616-24-7

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)CCl)F

InChI

InChI=1S/C9H8ClFO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3

InChIKey

PFEAIJCKSONGBK-UHFFFAOYSA-N

Compound name

2-chloro-1-(4-fluoro-3-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.02477 Da
Monoisotopic Mass: 2.7
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]+	187.032046	132.5
[M+Na]+	209.013988	142.7
[M-H]-	185.017494	135.4
[M+NH4]+	204.058593	153.7
[M+K]+	224.987928	138.8
[M+H-H2O]+	169.022030	127.4
[M+HCOO]-	231.022971	151.0
[M+CH3COO]-	245.038621	182.1
[M+Na-2H]-	206.999436	137.3
[M]+	186.02422142	134.2
[M]-	186.02531858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.