CID 4459506

4-bromophenyl 1,2,2,2-tetrachloroethyl carbonate

Structural Information

Molecular Formula
C9H5BrCl4O3
SMILES
C1=CC(=CC=C1OC(=O)OC(C(Cl)(Cl)Cl)Cl)Br
InChI
InChI=1S/C9H5BrCl4O3/c10-5-1-3-6(4-2-5)16-8(15)17-7(11)9(12,13)14/h1-4,7H
InChIKey
YQJMHYLPMYSOCQ-UHFFFAOYSA-N
Compound name
(4-bromophenyl) 1,2,2,2-tetrachloroethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.81763 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.82491 158.4
[M+Na]+ 402.80685 171.4
[M-H]- 378.81035 162.4
[M+NH4]+ 397.85145 175.6
[M+K]+ 418.78079 158.2
[M+H-H2O]+ 362.81489 161.5
[M+HCOO]- 424.81583 158.8
[M+CH3COO]- 438.83148 205.8
[M+Na-2H]- 400.79230 162.7
[M]+ 379.81708 179.6
[M]- 379.81818 179.6
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.