CID 2758181

168135-66-8

Structural Information

Molecular Formula

C₁₁H₁₀Cl₂O₃

SMILES

C1=CC(=C(C=C1C(=O)CCCC(=O)O)Cl)Cl

InChI

InChI=1S/C11H10Cl2O3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)

InChIKey

XDNXUPLVNCSNBM-UHFFFAOYSA-N

Compound name

5-(3,4-dichlorophenyl)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 260.0007 Da
Monoisotopic Mass: 2.8
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]+	261.00798	151.3
[M+Na]+	282.98992	164.4
[M+NH4]+	278.03452	158.7
[M+K]+	298.96386	158.0
[M-H]-	258.99342	151.7
[M+Na-2H]-	280.97537	156.4
[M]+	260.00015	153.7
[M]-	260.00125	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe