CID 2392321

51336-95-9

Structural Information

Molecular Formula

C₈H₅ClF₂O

SMILES

C1=CC(=C(C=C1C(=O)CCl)F)F

InChI

InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2

InChIKey

VMEDAWUIKFAFJQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 187
Patents: 189.9997 Da
Monoisotopic Mass: 2.6
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]+	191.006976	130.2
[M+Na]+	212.988918	140.8
[M-H]-	188.992424	131.7
[M+NH4]+	208.033523	151.0
[M+K]+	228.962858	136.7
[M+H-H2O]+	172.996960	124.2
[M+HCOO]-	234.997901	147.9
[M+CH3COO]-	249.013551	181.9
[M+Na-2H]-	210.974366	134.9
[M]+	189.99915142	130.4
[M]-	190.00024858	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe