CID 25776

13195-79-4

Structural Information

Molecular Formula
C8H5Br3O
SMILES
C1=CC(=CC=C1C(=O)C(Br)Br)Br
InChI
InChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H
InChIKey
KFTUNOVZJWIKFX-UHFFFAOYSA-N
Compound name
2,2-dibromo-1-(4-bromophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

353.78906 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.79634 141.7
[M+Na]+ 376.77828 149.3
[M-H]- 352.78178 147.2
[M+NH4]+ 371.82288 156.5
[M+K]+ 392.75222 134.3
[M+H-H2O]+ 336.78632 156.7
[M+HCOO]- 398.78726 151.5
[M+CH3COO]- 412.80291 219.6
[M+Na-2H]- 374.76373 146.5
[M]+ 353.78851 182.0
[M]- 353.78961 182.0
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

patents stripe