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

1201
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

literature stripe

Patent stripe

patents stripe