CID 3071070

Beta-alanine, 3-phenyl-, 5,5-dimethylhexyl ester, hydrochloride, dl-

Structural Information

Molecular Formula
C17H27NO2
SMILES
CC(C)(C)CCCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C17H27NO2/c1-17(2,3)11-7-8-12-20-16(19)13-15(18)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,18H2,1-3H3
InChIKey
YJFWQLIEABSMBL-UHFFFAOYSA-N
Compound name
5,5-dimethylhexyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.2042 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.21148 170.4
[M+Na]+ 300.19342 179.2
[M+NH4]+ 295.23802 176.7
[M+K]+ 316.16736 173.7
[M-H]- 276.19692 171.2
[M+Na-2H]- 298.17887 174.4
[M]+ 277.20365 171.7
[M]- 277.20475 171.7
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.