CID 4665707

561009-02-7

Structural Information

Molecular Formula

C₉H₇ClF₂O

SMILES

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

InChI

InChI=1S/C9H7ClF2O/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5H,1H3

InChIKey

JKODLKJWJRDZCT-UHFFFAOYSA-N

Compound name

2-chloro-1-(3,4-difluorophenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 204.01535 Da
Monoisotopic Mass: 3.0
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]+	205.02263	134.6
[M+Na]+	227.00457	144.6
[M-H]-	203.00807	136.1
[M+NH4]+	222.04917	154.8
[M+K]+	242.97851	140.6
[M+H-H2O]+	187.01261	128.6
[M+HCOO]-	249.01355	151.0
[M+CH3COO]-	263.02920	185.8
[M+Na-2H]-	224.99002	137.6
[M]+	204.01480	134.6
[M]-	204.01590	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe