CID 83956

33987-21-2

Structural Information

Molecular Formula
C14H16Cl2N2O6
SMILES
CCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
InChI
InChI=1S/C14H16Cl2N2O6/c1-2-11(19)24-7-10(17-14(21)13(15)16)12(20)8-3-5-9(6-4-8)18(22)23/h3-6,10,12-13,20H,2,7H2,1H3,(H,17,21)/t10-,12-/m1/s1
InChIKey
INCLZWDOJXSFHU-ZYHUDNBSSA-N
Compound name
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.03854 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04582 178.1
[M+Na]+ 401.02776 181.2
[M-H]- 377.03126 179.1
[M+NH4]+ 396.07236 188.9
[M+K]+ 417.00170 174.5
[M+H-H2O]+ 361.03580 178.3
[M+HCOO]- 423.03674 188.9
[M+CH3COO]- 437.05239 207.8
[M+Na-2H]- 399.01321 177.6
[M]+ 378.03799 181.0
[M]- 378.03909 181.0
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

No patent data available for this compound.