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

186
Patents

220.10994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 150.0
[M+Na]+ 243.09916 156.0
[M-H]- 219.10266 152.9
[M+NH4]+ 238.14376 168.2
[M+K]+ 259.07310 153.9
[M+H-H2O]+ 203.10720 143.3
[M+HCOO]- 265.10814 173.4
[M+CH3COO]- 279.12379 187.9
[M+Na-2H]- 241.08461 154.8
[M]+ 220.10939 153.6
[M]- 220.11049 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