CID 513082

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

Structural Information

Molecular Formula
C20H21FO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C20H21FO4/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
QBRNAWRMYWMBSR-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(4-fluorophenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1424 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14968 181.3
[M+Na]+ 367.13162 186.9
[M-H]- 343.13512 186.0
[M+NH4]+ 362.17622 194.1
[M+K]+ 383.10556 183.4
[M+H-H2O]+ 327.13966 171.6
[M+HCOO]- 389.14060 201.7
[M+CH3COO]- 403.15625 212.4
[M+Na-2H]- 365.11707 181.6
[M]+ 344.14185 185.1
[M]- 344.14295 185.1
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.