CID 118798782

2-bromo-6-chloro-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H3BrClF3O2
SMILES
C1=C(C=C(C(=C1Cl)C(=O)O)Br)C(F)(F)F
InChI
InChI=1S/C8H3BrClF3O2/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
InChIKey
DANUIQRNRJEQKJ-UHFFFAOYSA-N
Compound name
2-bromo-6-chloro-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.8957 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.90298 149.9
[M+Na]+ 324.88492 164.4
[M-H]- 300.88842 152.1
[M+NH4]+ 319.92952 169.5
[M+K]+ 340.85886 150.7
[M+H-H2O]+ 284.89296 149.3
[M+HCOO]- 346.89390 161.6
[M+CH3COO]- 360.90955 194.6
[M+Na-2H]- 322.87037 154.3
[M]+ 301.89515 166.6
[M]- 301.89625 166.6
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.