CID 81431071

3-bromo-2,5,6-trichlorobenzoic acid

Structural Information

Molecular Formula
C7H2BrCl3O2
SMILES
C1=C(C(=C(C(=C1Br)Cl)C(=O)O)Cl)Cl
InChI
InChI=1S/C7H2BrCl3O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)
InChIKey
HXYGQRMQEYALNN-UHFFFAOYSA-N
Compound name
3-bromo-2,5,6-trichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.83038 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.83766 141.1
[M+Na]+ 324.81960 156.9
[M-H]- 300.82310 145.7
[M+NH4]+ 319.86420 161.4
[M+K]+ 340.79354 142.2
[M+H-H2O]+ 284.82764 144.6
[M+HCOO]- 346.82858 147.8
[M+CH3COO]- 360.84423 195.1
[M+Na-2H]- 322.80505 145.6
[M]+ 301.82983 162.0
[M]- 301.83093 162.0
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.