CID 3071050

Beta-alanine, 3-phenyl-, hexyl ester, hydrochloride, dl-

Structural Information

Molecular Formula
C15H23NO2
SMILES
CCCCCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C15H23NO2/c1-2-3-4-8-11-18-15(17)12-14(16)13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12,16H2,1H3
InChIKey
PXTDVNULZILDTI-UHFFFAOYSA-N
Compound name
hexyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.17288 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.18016 162.7
[M+Na]+ 272.16210 166.4
[M-H]- 248.16560 164.7
[M+NH4]+ 267.20670 179.1
[M+K]+ 288.13604 164.0
[M+H-H2O]+ 232.17014 155.4
[M+HCOO]- 294.17108 184.3
[M+CH3COO]- 308.18673 197.8
[M+Na-2H]- 270.14755 164.3
[M]+ 249.17233 163.8
[M]- 249.17343 163.8
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.