CID 437777

Phenethylamine, n-ethyl-n-(4-hydroxybutyl)-, benzoate (ester)

Structural Information

Molecular Formula
C21H27NO2
SMILES
CCN(CCCCOC(=O)C1=CC=CC=C1)CCC2=CC=CC=C2
InChI
InChI=1S/C21H27NO2/c1-2-22(17-15-19-11-5-3-6-12-19)16-9-10-18-24-21(23)20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
InChIKey
BTTMOTKCBSRTFY-UHFFFAOYSA-N
Compound name
4-[ethyl(2-phenylethyl)amino]butyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.2042 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21148 182.4
[M+Na]+ 348.19342 194.5
[M+NH4]+ 343.23802 190.0
[M+K]+ 364.16736 185.7
[M-H]- 324.19692 187.3
[M+Na-2H]- 346.17887 190.7
[M]+ 325.20365 185.5
[M]- 325.20475 185.5
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

No patent data available for this compound.