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]+ 380.824906 158.4
[M+Na]+ 402.806848 171.4
[M-H]- 378.810354 162.4
[M+NH4]+ 397.851453 175.6
[M+K]+ 418.780788 158.2
[M+H-H2O]+ 362.814890 161.5
[M+HCOO]- 424.815831 158.8
[M+CH3COO]- 438.831481 205.8
[M+Na-2H]- 400.792296 162.7
[M]+ 379.81708142 179.6
[M]- 379.81817858 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.