CID 78305

Ethyl (4-butoxyphenyl)acetate

Structural Information

Molecular Formula
C14H20O3
SMILES
CCCCOC1=CC=C(C=C1)CC(=O)OCC
InChI
InChI=1S/C14H20O3/c1-3-5-10-17-13-8-6-12(7-9-13)11-14(15)16-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKey
PUIBRHJUTVHVPI-UHFFFAOYSA-N
Compound name
ethyl 2-(4-butoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

236.14125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 155.4
[M+Na]+ 259.13047 161.6
[M-H]- 235.13397 158.5
[M+NH4]+ 254.17507 173.3
[M+K]+ 275.10441 160.0
[M+H-H2O]+ 219.13851 148.7
[M+HCOO]- 281.13945 178.2
[M+CH3COO]- 295.15510 192.9
[M+Na-2H]- 257.11592 159.0
[M]+ 236.14070 160.4
[M]- 236.14180 160.4
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