CID 513077

Ethyl 4-(5-oxo-5-phenyl-pentoxy)benzoate

Structural Information

Molecular Formula
C20H22O4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H22O4/c1-2-23-20(22)17-11-13-18(14-12-17)24-15-7-6-10-19(21)16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,6-7,10,15H2,1H3
InChIKey
KFYNWCJPLUJKDF-UHFFFAOYSA-N
Compound name
ethyl 4-(5-oxo-5-phenylpentoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 178.7
[M+Na]+ 349.14102 183.3
[M-H]- 325.14452 184.5
[M+NH4]+ 344.18562 192.0
[M+K]+ 365.11496 180.2
[M+H-H2O]+ 309.14906 169.9
[M+HCOO]- 371.15000 200.2
[M+CH3COO]- 385.16565 208.6
[M+Na-2H]- 347.12647 180.4
[M]+ 326.15125 183.2
[M]- 326.15235 183.2
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.