CID 3071052

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

Structural Information

Molecular Formula
C16H25NO2
SMILES
CCCCCCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C16H25NO2/c1-2-3-4-5-9-12-19-16(18)13-15(17)14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13,17H2,1H3
InChIKey
LUINUXXJUYJMNA-UHFFFAOYSA-N
Compound name
heptyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.18854 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.19582 166.2
[M+Na]+ 286.17776 175.6
[M+NH4]+ 281.22236 173.0
[M+K]+ 302.15170 169.0
[M-H]- 262.18126 167.7
[M+Na-2H]- 284.16321 170.6
[M]+ 263.18799 167.7
[M]- 263.18909 167.7
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.