CID 6453711

58816-66-3

Structural Information

Molecular Formula
C11H14N2O4
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m0/s1
InChIKey
BNIKYBDDYIQCEB-JTQLQIEISA-N
Compound name
ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

238.09535 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 150.9
[M+Na]+ 261.08457 161.2
[M+NH4]+ 256.12917 157.2
[M+K]+ 277.05851 159.6
[M-H]- 237.08807 153.0
[M+Na-2H]- 259.07002 155.2
[M]+ 238.09480 152.5
[M]- 238.09590 152.5
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