CID 3087799

Dl-phenylalanine, 2-methoxy-5-nitro-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CCOC(=O)[C@H](CC1=C(C=CC(=C1)[N+](=O)[O-])OC)N
InChI
InChI=1S/C12H16N2O5/c1-3-19-12(15)10(13)7-8-6-9(14(16)17)4-5-11(8)18-2/h4-6,10H,3,7,13H2,1-2H3/t10-/m0/s1
InChIKey
PPULSWAEBZYZRO-JTQLQIEISA-N
Compound name
ethyl (2S)-2-amino-3-(2-methoxy-5-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.10593 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 158.8
[M+Na]+ 291.09515 164.1
[M-H]- 267.09865 161.9
[M+NH4]+ 286.13975 173.8
[M+K]+ 307.06909 159.4
[M+H-H2O]+ 251.10319 156.4
[M+HCOO]- 313.10413 182.7
[M+CH3COO]- 327.11978 194.1
[M+Na-2H]- 289.08060 162.1
[M]+ 268.10538 159.7
[M]- 268.10648 159.7
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.