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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.