CID 513081

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

Structural Information

Molecular Formula
C20H21ClO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H21ClO4/c1-2-24-20(23)16-8-12-18(13-9-16)25-14-4-3-5-19(22)15-6-10-17(21)11-7-15/h6-13H,2-5,14H2,1H3
InChIKey
ONJCYLZXKYPYST-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(4-chlorophenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.11282 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12010 183.6
[M+Na]+ 383.10204 190.0
[M-H]- 359.10554 189.7
[M+NH4]+ 378.14664 196.9
[M+K]+ 399.07598 185.2
[M+H-H2O]+ 343.11008 175.8
[M+HCOO]- 405.11102 200.7
[M+CH3COO]- 419.12667 213.3
[M+Na-2H]- 381.08749 184.3
[M]+ 360.11227 190.9
[M]- 360.11337 190.9
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.