CID 510682

Benzenebutanoic acid, 2-(4-chlorophenoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C16H11ClO5
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H11ClO5/c17-10-5-7-11(8-6-10)22-15-4-2-1-3-12(15)13(18)9-14(19)16(20)21/h1-8H,9H2,(H,20,21)
InChIKey
NQKLWWXJAWJZST-UHFFFAOYSA-N
Compound name
4-[2-(4-chlorophenoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0295 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03678 165.5
[M+Na]+ 341.01872 173.0
[M-H]- 317.02222 171.1
[M+NH4]+ 336.06332 179.5
[M+K]+ 356.99266 169.0
[M+H-H2O]+ 301.02676 159.0
[M+HCOO]- 363.02770 182.0
[M+CH3COO]- 377.04335 202.1
[M+Na-2H]- 339.00417 167.0
[M]+ 318.02895 169.9
[M]- 318.03005 169.9
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.