CID 45048744

Akos024332080

Structural Information

Molecular Formula
C15H19Cl2NO4
SMILES
CC(C)(C)OC(=O)N[C@H](COC(=O)C(Cl)Cl)C1=CC=CC=C1
InChI
InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(20)18-11(9-21-13(19)12(16)17)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,18,20)/t11-/m1/s1
InChIKey
XXSBZAMACSNBHL-LLVKDONJSA-N
Compound name
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2,2-dichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.06912 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07640 175.1
[M+Na]+ 370.05834 180.5
[M-H]- 346.06184 178.0
[M+NH4]+ 365.10294 189.4
[M+K]+ 386.03228 177.1
[M+H-H2O]+ 330.06638 170.5
[M+HCOO]- 392.06732 185.4
[M+CH3COO]- 406.08297 209.7
[M+Na-2H]- 368.04379 175.9
[M]+ 347.06857 181.2
[M]- 347.06967 181.2
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

No patent data available for this compound.