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 177.4
[M+Na]+ 402.02300 179.9
[M-H]- 378.02650 177.9
[M+NH4]+ 397.06760 187.5
[M+K]+ 417.99694 173.4
[M+H-H2O]+ 362.03104 177.4
[M+HCOO]- 424.03198 189.0
[M+CH3COO]- 438.04763 209.4
[M+Na-2H]- 400.00845 176.8
[M]+ 379.03323 178.2
[M]- 379.03433 178.2
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