CID 3071062

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

Structural Information

Molecular Formula
C15H23NO2
SMILES
CC(C)CCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C15H23NO2/c1-12(2)7-6-10-18-15(17)11-14(16)13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11,16H2,1-2H3
InChIKey
DCCGNDZYTOJHMW-UHFFFAOYSA-N
Compound name
4-methylpentyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.17288 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.18016 161.8
[M+Na]+ 272.16210 171.0
[M+NH4]+ 267.20670 168.5
[M+K]+ 288.13604 165.5
[M-H]- 248.16560 163.1
[M+Na-2H]- 270.14755 166.0
[M]+ 249.17233 163.2
[M]- 249.17343 163.2
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.