CID 83934

2980-74-7

Structural Information

Molecular Formula
C13H15Cl2N3O6
SMILES
C1=CC(=CC=C1[C@H]([C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
InChI
InChI=1S/C13H15Cl2N3O6/c14-12(15)13(21)17-9(6-24-10(19)5-16)11(20)7-1-3-8(4-2-7)18(22)23/h1-4,9,11-12,20H,5-6,16H2,(H,17,21)/t9-,11-/m1/s1
InChIKey
OQIFRQVYHYGHRI-MWLCHTKSSA-N
Compound name
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

379.03378 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.04106 176.9
[M+Na]+ 402.02300 184.4
[M+NH4]+ 397.06760 180.6
[M+K]+ 417.99694 184.8
[M-H]- 378.02650 176.6
[M+Na-2H]- 400.00845 178.1
[M]+ 379.03323 177.7
[M]- 379.03433 177.7
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