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
2
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]+ 237.148526 155.4
[M+Na]+ 259.130468 161.6
[M-H]- 235.133974 158.5
[M+NH4]+ 254.175073 173.3
[M+K]+ 275.104408 160.0
[M+H-H2O]+ 219.138510 148.7
[M+HCOO]- 281.139451 178.2
[M+CH3COO]- 295.155101 192.9
[M+Na-2H]- 257.115916 159.0
[M]+ 236.14070142 160.4
[M]- 236.14179858 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