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

147
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 151.7
[M+Na]+ 261.08457 156.7
[M-H]- 237.08807 154.7
[M+NH4]+ 256.12917 167.7
[M+K]+ 277.05851 151.6
[M+H-H2O]+ 221.09261 149.6
[M+HCOO]- 283.09355 175.8
[M+CH3COO]- 297.10920 187.8
[M+Na-2H]- 259.07002 156.0
[M]+ 238.09480 150.5
[M]- 238.09590 150.5
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