CID 21852648

154258-17-0

Structural Information

Molecular Formula

C₉H₇Cl₂FO

SMILES

CC1=CC(=C(C=C1F)Cl)C(=O)CCl

InChI

InChI=1S/C9H7Cl2FO/c1-5-2-6(9(13)4-10)7(11)3-8(5)12/h2-3H,4H2,1H3

InChIKey

QEOBKVTZODEYCZ-UHFFFAOYSA-N

Compound name

2-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 219.9858 Da
Monoisotopic Mass: 3.3
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]+	220.993076	137.2
[M+Na]+	242.975018	148.6
[M-H]-	218.978524	139.6
[M+NH4]+	238.019623	157.6
[M+K]+	258.948958	143.2
[M+H-H2O]+	202.983060	133.1
[M+HCOO]-	264.984001	150.6
[M+CH3COO]-	278.999651	188.0
[M+Na-2H]-	240.960466	140.6
[M]+	219.98525142	140.3
[M]-	219.98634858	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe