CID 3059674

Brn 5588608

Structural Information

Molecular Formula
C16H12Cl2O4
SMILES
CC(C(=O)O)OC1=CC=CC(=C1)C(=O)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H12Cl2O4/c1-9(16(20)21)22-12-4-2-3-10(7-12)15(19)11-5-6-13(17)14(18)8-11/h2-9H,1H3,(H,20,21)
InChIKey
MAOJNCMBWYRCQZ-UHFFFAOYSA-N
Compound name
2-[3-(3,4-dichlorobenzoyl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.01126 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.01854 167.5
[M+Na]+ 361.00048 176.2
[M-H]- 337.00398 172.8
[M+NH4]+ 356.04508 181.7
[M+K]+ 376.97442 170.9
[M+H-H2O]+ 321.00852 162.3
[M+HCOO]- 383.00946 178.7
[M+CH3COO]- 397.02511 206.2
[M+Na-2H]- 358.98593 167.7
[M]+ 338.01071 173.0
[M]- 338.01181 173.0
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.