CID 229888

Phenethyl octanoate

Structural Information

Molecular Formula
C16H24O2
SMILES
CCCCCCCC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKey
ASETYIALRXDVDF-UHFFFAOYSA-N
Compound name
2-phenylethyl octanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

355
Patents

248.17763 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 162.4
[M+Na]+ 271.16685 166.8
[M-H]- 247.17035 164.7
[M+NH4]+ 266.21145 179.5
[M+K]+ 287.14079 164.1
[M+H-H2O]+ 231.17489 155.2
[M+HCOO]- 293.17583 184.3
[M+CH3COO]- 307.19148 195.8
[M+Na-2H]- 269.15230 165.5
[M]+ 248.17708 166.3
[M]- 248.17818 166.3
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