CID 12527400

Ethyl 3-(4-methoxyphenyl)butanoate

Structural Information

Molecular Formula
C13H18O3
SMILES
CCOC(=O)CC(C)C1=CC=C(C=C1)OC
InChI
InChI=1S/C13H18O3/c1-4-16-13(14)9-10(2)11-5-7-12(15-3)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKey
ORAUFGIENZKKPP-UHFFFAOYSA-N
Compound name
ethyl 3-(4-methoxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

222.1256 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.7
[M+Na]+ 245.11482 157.2
[M-H]- 221.11832 154.2
[M+NH4]+ 240.15942 169.2
[M+K]+ 261.08876 156.3
[M+H-H2O]+ 205.12286 144.4
[M+HCOO]- 267.12380 172.9
[M+CH3COO]- 281.13945 190.7
[M+Na-2H]- 243.10027 153.7
[M]+ 222.12505 154.8
[M]- 222.12615 154.8
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