CID 595107

4-ethoxyphenyl 4-butylbenzoate

Structural Information

Molecular Formula
C19H22O3
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OCC
InChI
InChI=1S/C19H22O3/c1-3-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(12-14-18)21-4-2/h7-14H,3-6H2,1-2H3
InChIKey
DDDWTNWRNNRWNQ-UHFFFAOYSA-N
Compound name
(4-ethoxyphenyl) 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

298.1569 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 171.7
[M+Na]+ 321.14612 177.9
[M-H]- 297.14962 178.0
[M+NH4]+ 316.19072 186.8
[M+K]+ 337.12006 174.5
[M+H-H2O]+ 281.15416 163.3
[M+HCOO]- 343.15510 194.2
[M+CH3COO]- 357.17075 204.7
[M+Na-2H]- 319.13157 174.4
[M]+ 298.15635 176.1
[M]- 298.15745 176.1
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.