CID 11744

Tribromoethyl acetate

Structural Information

Molecular Formula
C4H5Br3O2
SMILES
CC(=O)OCC(Br)(Br)Br
InChI
InChI=1S/C4H5Br3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
InChIKey
MPDSFYNQRZIBCO-UHFFFAOYSA-N
Compound name
2,2,2-tribromoethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

321.78397 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.79125 138.5
[M+Na]+ 344.77319 146.8
[M-H]- 320.77669 142.3
[M+NH4]+ 339.81779 154.1
[M+K]+ 360.74713 131.5
[M+H-H2O]+ 304.78123 153.1
[M+HCOO]- 366.78217 147.8
[M+CH3COO]- 380.79782 215.3
[M+Na-2H]- 342.75864 144.3
[M]+ 321.78342 179.4
[M]- 321.78452 179.4
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

patents stripe