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]+ 302.902976 149.9
[M+Na]+ 324.884918 164.4
[M-H]- 300.888424 152.1
[M+NH4]+ 319.929523 169.5
[M+K]+ 340.858858 150.7
[M+H-H2O]+ 284.892960 149.3
[M+HCOO]- 346.893901 161.6
[M+CH3COO]- 360.909551 194.6
[M+Na-2H]- 322.870366 154.3
[M]+ 301.89515142 166.6
[M]- 301.89624858 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.