CID 118850422

1807044-59-2

Structural Information

Molecular Formula

C₈H₅ClF₂O

SMILES

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

InChI

InChI=1S/C8H5ClF2O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3

InChIKey

XTJSSCLJGUICHV-UHFFFAOYSA-N

Compound name

1-(4-chloro-2,3-difluorophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.9997 Da
Monoisotopic Mass: 2.4
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]+	191.00698	129.2
[M+Na]+	212.98892	140.8
[M-H]-	188.99242	131.2
[M+NH4]+	208.03352	150.4
[M+K]+	228.96286	136.8
[M+H-H2O]+	172.99696	123.6
[M+HCOO]-	234.99790	147.0
[M+CH3COO]-	249.01355	183.1
[M+Na-2H]-	210.97437	133.4
[M]+	189.99915	129.8
[M]-	190.00025	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.