CID 513087

Ethyl 4-[5-(3,4-dichlorophenyl)-5-oxo-pentoxy]benzoate

Structural Information

Molecular Formula
C20H20Cl2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C20H20Cl2O4/c1-2-25-20(24)14-6-9-16(10-7-14)26-12-4-3-5-19(23)15-8-11-17(21)18(22)13-15/h6-11,13H,2-5,12H2,1H3
InChIKey
WCOBHQSMUGZXHA-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(3,4-dichlorophenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.07385 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08113 187.5
[M+Na]+ 417.06307 195.3
[M-H]- 393.06657 193.3
[M+NH4]+ 412.10767 200.3
[M+K]+ 433.03701 189.3
[M+H-H2O]+ 377.07111 180.7
[M+HCOO]- 439.07205 199.6
[M+CH3COO]- 453.08770 218.5
[M+Na-2H]- 415.04852 187.0
[M]+ 394.07330 196.6
[M]- 394.07440 196.6
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.