CID 489979

Chembl209205

Structural Information

Molecular Formula

C₁₂H₁₁ClO₄

SMILES

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

InChI

InChI=1S/C12H11ClO4/c13-10-4-2-1-3-8(10)5-6-9(14)7-11(15)12(16)17/h1-4H,5-7H2,(H,16,17)

InChIKey

NSGKCQNNKXAXKH-UHFFFAOYSA-N

Compound name

6-(2-chlorophenyl)-2,4-dioxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 254.03459 Da
Monoisotopic Mass: 2.0
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]+	255.04187	151.0
[M+Na]+	277.02381	158.4
[M-H]-	253.02731	153.3
[M+NH4]+	272.06841	168.0
[M+K]+	292.99775	154.7
[M+H-H2O]+	237.03185	146.2
[M+HCOO]-	299.03279	167.2
[M+CH3COO]-	313.04844	190.9
[M+Na-2H]-	275.00926	152.7
[M]+	254.03404	154.5
[M]-	254.03514	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe