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]+ 264.195816 167.3
[M+Na]+ 286.177758 170.6
[M-H]- 262.181264 169.1
[M+NH4]+ 281.222363 183.1
[M+K]+ 302.151698 167.9
[M+H-H2O]+ 246.185800 159.8
[M+HCOO]- 308.186741 188.6
[M+CH3COO]- 322.202391 200.8
[M+Na-2H]- 284.163206 168.4
[M]+ 263.18799142 168.8
[M]- 263.18908858 168.8
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.