CID 3071060

Dl-3-phenyl-beta-alanine isopentyl ester hydrochloride

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC(C)CCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C14H21NO2/c1-11(2)8-9-17-14(16)10-13(15)12-6-4-3-5-7-12/h3-7,11,13H,8-10,15H2,1-2H3
InChIKey
LXEGYUJYBHHEDU-UHFFFAOYSA-N
Compound name
3-methylbutyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.15723 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 157.3
[M+Na]+ 258.14645 166.8
[M+NH4]+ 253.19105 164.2
[M+K]+ 274.12039 161.5
[M-H]- 234.14995 158.7
[M+Na-2H]- 256.13190 161.8
[M]+ 235.15668 158.7
[M]- 235.15778 158.7
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.