CID 86920

17044-70-1

Structural Information

Molecular Formula

C₈H₆Cl₂O₂

SMILES

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

InChI

InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3

InChIKey

FXSIZYWHUQEXPC-UHFFFAOYSA-N

Compound name

1-(3,5-dichloro-4-hydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 107
Patents: 203.97449 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]+	204.981766	133.8
[M+Na]+	226.963708	145.1
[M-H]-	202.967214	136.5
[M+NH4]+	222.008313	154.2
[M+K]+	242.937648	140.1
[M+H-H2O]+	186.971750	131.1
[M+HCOO]-	248.972691	147.3
[M+CH3COO]-	262.988341	181.8
[M+Na-2H]-	224.949156	137.8
[M]+	203.97394142	137.3
[M]-	203.97503858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe