CID 47310

N-carbobenzoxyglycine 1,2-dibromoethyl ester

Structural Information

Molecular Formula
C12H13Br2NO4
SMILES
C1=CC=C(C=C1)COC(=O)NCC(=O)OC(CBr)Br
InChI
InChI=1S/C12H13Br2NO4/c13-6-10(14)19-11(16)7-15-12(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,17)
InChIKey
CMTVPQLIRWBCIV-UHFFFAOYSA-N
Compound name
1,2-dibromoethyl 2-(phenylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.92114 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.92842 163.7
[M+Na]+ 415.91036 170.6
[M-H]- 391.91386 169.2
[M+NH4]+ 410.95496 178.6
[M+K]+ 431.88430 155.8
[M+H-H2O]+ 375.91840 169.2
[M+HCOO]- 437.91934 178.3
[M+CH3COO]- 451.93499 215.6
[M+Na-2H]- 413.89581 167.5
[M]+ 392.92059 198.8
[M]- 392.92169 198.8
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.