CID 23497864

2-propenoic acid, 4-phenoxybutyl ester

Structural Information

Molecular Formula
C13H16O3
SMILES
C=CC(=O)OCCCCOC1=CC=CC=C1
InChI
InChI=1S/C13H16O3/c1-2-13(14)16-11-7-6-10-15-12-8-4-3-5-9-12/h2-5,8-9H,1,6-7,10-11H2
InChIKey
RGLHEMZXTOODQW-UHFFFAOYSA-N
Compound name
4-phenoxybutyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

180
Patents

220.10994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 150.0
[M+Na]+ 243.099158 156.0
[M-H]- 219.102664 152.9
[M+NH4]+ 238.143763 168.2
[M+K]+ 259.073098 153.9
[M+H-H2O]+ 203.107200 143.3
[M+HCOO]- 265.108141 173.4
[M+CH3COO]- 279.123791 187.9
[M+Na-2H]- 241.084606 154.8
[M]+ 220.10939142 153.6
[M]- 220.11048858 153.6
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

patents stripe