CID 54347

Ethyl 4-amino-3-phenylbutanoate

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCOC(=O)CC(CN)C1=CC=CC=C1
InChI
InChI=1S/C12H17NO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3
InChIKey
ADSZNFBIRHALJL-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

207.12593 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.133206 148.8
[M+Na]+ 230.115148 153.9
[M-H]- 206.118654 151.4
[M+NH4]+ 225.159753 167.0
[M+K]+ 246.089088 152.2
[M+H-H2O]+ 190.123190 142.2
[M+HCOO]- 252.124131 171.5
[M+CH3COO]- 266.139781 188.8
[M+Na-2H]- 228.100596 152.1
[M]+ 207.12538142 148.9
[M]- 207.12647858 148.9
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

patents stripe