CID 6800

2,3,4,5,6-pentabromoethylbenzene

Structural Information

Molecular Formula
C8H5Br5
SMILES
CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
InChI
InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKey
FIAXCDIQXHJNIX-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1128
Patents

495.6308 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.63808 162.4
[M+Na]+ 518.62002 170.1
[M-H]- 494.62352 166.1
[M+NH4]+ 513.66462 170.1
[M+K]+ 534.59396 158.5
[M+H-H2O]+ 478.62806 179.8
[M+HCOO]- 540.62900 166.1
[M+CH3COO]- 554.64465 245.4
[M+Na-2H]- 516.60547 162.8
[M]+ 495.63025 193.0
[M]- 495.63135 193.0
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.