CID 820276

(s)-ethyl 2-amino-4-phenylbutanoate hydrochloride

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N
InChI
InChI=1S/C12H17NO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3/t11-/m0/s1
InChIKey
WFLQXECQLHZKMV-NSHDSACASA-N
Compound name
ethyl (2S)-2-amino-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

289
Patents

207.12593 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 148.8
[M+Na]+ 230.11515 153.9
[M-H]- 206.11865 151.4
[M+NH4]+ 225.15975 167.0
[M+K]+ 246.08909 152.2
[M+H-H2O]+ 190.12319 142.2
[M+HCOO]- 252.12413 171.5
[M+CH3COO]- 266.13978 188.8
[M+Na-2H]- 228.10060 152.1
[M]+ 207.12538 148.9
[M]- 207.12648 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

literature stripe

Patent stripe

patents stripe