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

280
Patents

264.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17983 165.5
[M+Na]+ 287.16177 169.8
[M-H]- 263.16527 167.7
[M+NH4]+ 282.20637 181.9
[M+K]+ 303.13571 167.6
[M+H-H2O]+ 247.16981 158.0
[M+HCOO]- 309.17075 187.6
[M+CH3COO]- 323.18640 197.7
[M+Na-2H]- 285.14722 168.6
[M]+ 264.17200 170.8
[M]- 264.17310 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