CID 171268

66737-54-0

Structural Information

Molecular Formula
C11H14N2O5
SMILES
CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])N
InChI
InChI=1S/C11H14N2O5/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17/h3-4,6,8,14H,2,5,12H2,1H3/t8-/m0/s1
InChIKey
VDFGKWYGLJURQQ-QMMMGPOBSA-N
Compound name
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

244
Patents

254.09027 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.09755 153.8
[M+Na]+ 277.07949 159.0
[M-H]- 253.08299 155.7
[M+NH4]+ 272.12409 168.6
[M+K]+ 293.05343 153.7
[M+H-H2O]+ 237.08753 151.8
[M+HCOO]- 299.08847 176.5
[M+CH3COO]- 313.10412 188.5
[M+Na-2H]- 275.06494 157.2
[M]+ 254.08972 152.4
[M]- 254.09082 152.4
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.