CID 112733

Phenethyl decanoate

Structural Information

Molecular Formula
C18H28O2
SMILES
CCCCCCCCCC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3
InChIKey
DDMQLUJPAGWJOB-UHFFFAOYSA-N
Compound name
2-phenylethyl decanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

48
Patents

276.20892 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 171.6
[M+Na]+ 299.198138 175.2
[M-H]- 275.201644 173.5
[M+NH4]+ 294.242743 187.6
[M+K]+ 315.172078 171.9
[M+H-H2O]+ 259.206180 164.0
[M+HCOO]- 321.207121 192.8
[M+CH3COO]- 335.222771 201.8
[M+Na-2H]- 297.183586 173.6
[M]+ 276.20837142 176.2
[M]- 276.20946858 176.2
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