CID 18986478

1-(1-bromoethyl)-2,3,4-trichlorobenzene

Structural Information

Molecular Formula
C8H6BrCl3
SMILES
CC(C1=C(C(=C(C=C1)Cl)Cl)Cl)Br
InChI
InChI=1S/C8H6BrCl3/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-4H,1H3
InChIKey
XDSGRXZVWLPNTE-UHFFFAOYSA-N
Compound name
1-(1-bromoethyl)-2,3,4-trichlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

285.87186 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.87914 142.8
[M+Na]+ 308.86108 157.8
[M-H]- 284.86458 148.1
[M+NH4]+ 303.90568 164.2
[M+K]+ 324.83502 143.3
[M+H-H2O]+ 268.86912 145.9
[M+HCOO]- 330.87006 149.9
[M+CH3COO]- 344.88571 196.2
[M+Na-2H]- 306.84653 147.7
[M]+ 285.87131 163.4
[M]- 285.87241 163.4
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

patents stripe