CID 513086

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

Structural Information

Molecular Formula
C20H19Cl3O4
SMILES
CCOC(=O)C1=CC(=C(C(=C1)Cl)OCCCCC(=O)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C20H19Cl3O4/c1-2-26-20(25)14-11-16(22)19(17(23)12-14)27-10-4-3-5-18(24)13-6-8-15(21)9-7-13/h6-9,11-12H,2-5,10H2,1H3
InChIKey
NNQUCOFCKYFTJY-UHFFFAOYSA-N
Compound name
ethyl 3,5-dichloro-4-[5-(4-chlorophenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.03488 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.04216 191.0
[M+Na]+ 451.02410 199.6
[M-H]- 427.02760 196.0
[M+NH4]+ 446.06870 202.8
[M+K]+ 466.99804 193.1
[M+H-H2O]+ 411.03214 185.2
[M+HCOO]- 473.03308 197.8
[M+CH3COO]- 487.04873 224.0
[M+Na-2H]- 449.00955 189.1
[M]+ 428.03433 200.7
[M]- 428.03543 200.7
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.