CID 47331

Brn 2781432

Structural Information

Molecular Formula
C19H19Cl2NO4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OC(CCl)Cl)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H19Cl2NO4/c20-12-17(21)26-18(23)16(11-14-7-3-1-4-8-14)22-19(24)25-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,24)/t16-,17?/m0/s1
InChIKey
KQUMDRSFGJYKSZ-BHWOMJMDSA-N
Compound name
1,2-dichloroethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.06912 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07640 187.8
[M+Na]+ 418.05834 192.0
[M-H]- 394.06184 192.9
[M+NH4]+ 413.10294 199.3
[M+K]+ 434.03228 187.1
[M+H-H2O]+ 378.06638 180.8
[M+HCOO]- 440.06732 199.5
[M+CH3COO]- 454.08297 217.5
[M+Na-2H]- 416.04379 188.1
[M]+ 395.06857 193.6
[M]- 395.06967 193.6
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.