CID 4577571

65897-66-7

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

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

InChI

InChI=1S/C10H9ClO3/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5,13H,4H2,1H3

InChIKey

DPZZGIRQJCKZAU-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-hydroxyphenyl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.02402 Da
Monoisotopic Mass: 2.3
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]+	213.03130	141.4
[M+Na]+	235.01324	154.2
[M+NH4]+	230.05784	148.9
[M+K]+	250.98718	148.8
[M-H]-	211.01674	142.0
[M+Na-2H]-	232.99869	146.8
[M]+	212.02347	143.5
[M]-	212.02457	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe