CID 513083

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

Structural Information

Molecular Formula
C22H26O4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=CC(=C(C=C2)C)C
InChI
InChI=1S/C22H26O4/c1-4-25-22(24)18-10-12-20(13-11-18)26-14-6-5-7-21(23)19-9-8-16(2)17(3)15-19/h8-13,15H,4-7,14H2,1-3H3
InChIKey
KUJPNTYXZJWUER-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(3,4-dimethylphenyl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1831 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 186.6
[M+Na]+ 377.17232 192.2
[M-H]- 353.17582 192.7
[M+NH4]+ 372.21692 199.4
[M+K]+ 393.14626 188.8
[M+H-H2O]+ 337.18036 177.8
[M+HCOO]- 399.18130 207.4
[M+CH3COO]- 413.19695 216.9
[M+Na-2H]- 375.15777 185.8
[M]+ 354.18255 192.6
[M]- 354.18365 192.6
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.