CID 513079

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

Structural Information

Molecular Formula
C21H24O5
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C21H24O5/c1-3-25-21(23)17-9-13-19(14-10-17)26-15-5-4-6-20(22)16-7-11-18(24-2)12-8-16/h7-14H,3-6,15H2,1-2H3
InChIKey
VBSBLBYGPNIJSB-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(4-methoxyphenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.16238 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 185.6
[M+Na]+ 379.15160 190.5
[M-H]- 355.15510 191.5
[M+NH4]+ 374.19620 197.9
[M+K]+ 395.12554 188.0
[M+H-H2O]+ 339.15964 176.5
[M+HCOO]- 401.16058 206.9
[M+CH3COO]- 415.17623 214.8
[M+Na-2H]- 377.13705 186.1
[M]+ 356.16183 192.3
[M]- 356.16293 192.3
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.