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 158.5
[M+Na]+ 258.14645 162.4
[M-H]- 234.14995 160.8
[M+NH4]+ 253.19105 175.4
[M+K]+ 274.12039 160.8
[M+H-H2O]+ 218.15449 151.5
[M+HCOO]- 280.15543 179.5
[M+CH3COO]- 294.17108 195.7
[M+Na-2H]- 256.13190 159.4
[M]+ 235.15668 158.6
[M]- 235.15778 158.6
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.