CID 3071048

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

Structural Information

Molecular Formula
C14H21NO2
SMILES
CCCCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C14H21NO2/c1-2-3-7-10-17-14(16)11-13(15)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11,15H2,1H3
InChIKey
LYKFTVRHNYEOGN-UHFFFAOYSA-N
Compound name
pentyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.15723 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 158.1
[M+Na]+ 258.14645 162.3
[M-H]- 234.14995 160.3
[M+NH4]+ 253.19105 175.1
[M+K]+ 274.12039 160.1
[M+H-H2O]+ 218.15449 151.0
[M+HCOO]- 280.15543 180.1
[M+CH3COO]- 294.17108 194.8
[M+Na-2H]- 256.13190 160.3
[M]+ 235.15668 158.9
[M]- 235.15778 158.9
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.