CID 59236950

Phenoxyethyl caprylate

Structural Information

Molecular Formula
C16H24O3
SMILES
CCCCCCCC(=O)OCCOC1=CC=CC=C1
InChI
InChI=1S/C16H24O3/c1-2-3-4-5-9-12-16(17)19-14-13-18-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKey
FTLLYZOWBWEERE-UHFFFAOYSA-N
Compound name
2-phenoxyethyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

350
Patents

264.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.179826 165.5
[M+Na]+ 287.161768 169.8
[M-H]- 263.165274 167.7
[M+NH4]+ 282.206373 181.9
[M+K]+ 303.135708 167.6
[M+H-H2O]+ 247.169810 158.0
[M+HCOO]- 309.170751 187.6
[M+CH3COO]- 323.186401 197.7
[M+Na-2H]- 285.147216 168.6
[M]+ 264.17200142 170.8
[M]- 264.17309858 170.8
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