CID 14099856

2350-46-1

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O₂

SMILES

CCCC(=O)C1=C(C(=C(C=C1)O)Cl)Cl

InChI

InChI=1S/C10H10Cl2O2/c1-2-3-7(13)6-4-5-8(14)10(12)9(6)11/h4-5,14H,2-3H2,1H3

InChIKey

MRAKITVQDPSLMI-UHFFFAOYSA-N

Compound name

1-(2,3-dichloro-4-hydroxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 232.00578 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]+	233.013056	143.2
[M+Na]+	254.994998	153.7
[M-H]-	230.998504	145.6
[M+NH4]+	250.039603	162.5
[M+K]+	270.968938	148.2
[M+H-H2O]+	215.003040	140.1
[M+HCOO]-	277.003981	156.1
[M+CH3COO]-	291.019631	187.7
[M+Na-2H]-	252.980446	146.2
[M]+	232.00523142	147.4
[M]-	232.00632858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe