CID 3034254

Methyl threo-beta-hydroxy-4-nitro-3-phenyl-dl-alaninate

Structural Information

Molecular Formula
C10H12N2O5
SMILES
COC(=O)[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)N
InChI
InChI=1S/C10H12N2O5/c1-17-10(14)8(11)9(13)6-2-4-7(5-3-6)12(15)16/h2-5,8-9,13H,11H2,1H3/t8-,9+/m0/s1
InChIKey
QGOBGGUPLZGSOC-DTWKUNHWSA-N
Compound name
methyl (2S,3R)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

240.07462 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.081896 149.0
[M+Na]+ 263.063838 153.6
[M-H]- 239.067344 150.8
[M+NH4]+ 258.108443 164.0
[M+K]+ 279.037778 149.0
[M+H-H2O]+ 223.071880 147.2
[M+HCOO]- 285.072821 171.2
[M+CH3COO]- 299.088471 185.1
[M+Na-2H]- 261.049286 152.4
[M]+ 240.07407142 146.3
[M]- 240.07516858 146.3
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.