CID 47311

64187-43-5

Structural Information

Molecular Formula
C19H19Br2NO4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OC(CBr)Br)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H19Br2NO4/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
MKSYZNVUGBAASI-BHWOMJMDSA-N
Compound name
1,2-dibromoethyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

482.96808 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.97536 188.1
[M+Na]+ 505.95730 192.5
[M-H]- 481.96080 195.3
[M+NH4]+ 501.00190 199.5
[M+K]+ 521.93124 178.0
[M+H-H2O]+ 465.96534 193.0
[M+HCOO]- 527.96628 201.0
[M+CH3COO]- 541.98193 228.7
[M+Na-2H]- 503.94275 189.6
[M]+ 482.96753 222.6
[M]- 482.96863 222.6
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.