CID 193371

54996-28-0

Structural Information

Molecular Formula
C10H12N2O5
SMILES
COC(=O)[C@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])N
InChI
InChI=1S/C10H12N2O5/c1-17-10(14)7(11)4-6-2-3-9(13)8(5-6)12(15)16/h2-3,5,7,13H,4,11H2,1H3/t7-/m0/s1
InChIKey
WMZFQRWZCGEEOA-ZETCQYMHSA-N
Compound name
methyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

240.07462 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.081896 149.0
[M+Na]+ 263.063838 154.7
[M-H]- 239.067344 151.0
[M+NH4]+ 258.108443 164.3
[M+K]+ 279.037778 149.5
[M+H-H2O]+ 223.071880 147.2
[M+HCOO]- 285.072821 172.0
[M+CH3COO]- 299.088471 185.5
[M+Na-2H]- 261.049286 152.9
[M]+ 240.07407142 147.3
[M]- 240.07516858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe