CID 3071058

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

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC(C)COC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C13H19NO2/c1-10(2)9-16-13(15)8-12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3
InChIKey
SOXVHSOLMYFVBG-UHFFFAOYSA-N
Compound name
2-methylpropyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.14159 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 153.9
[M+Na]+ 244.130808 158.2
[M-H]- 220.134314 156.3
[M+NH4]+ 239.175413 171.3
[M+K]+ 260.104748 156.8
[M+H-H2O]+ 204.138850 147.1
[M+HCOO]- 266.139791 175.1
[M+CH3COO]- 280.155441 192.7
[M+Na-2H]- 242.116256 155.3
[M]+ 221.14104142 153.6
[M]- 221.14213858 153.6
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.