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

39
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

literature stripe

Patent stripe

patents stripe