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 171.5
[M+Na]+ 300.19342 174.9
[M-H]- 276.19692 173.5
[M+NH4]+ 295.23802 187.0
[M+K]+ 316.16736 172.5
[M+H-H2O]+ 260.20146 164.6
[M+HCOO]- 322.20240 190.9
[M+CH3COO]- 336.21805 203.5
[M+Na-2H]- 298.17887 172.9
[M]+ 277.20365 172.8
[M]- 277.20475 172.8
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.