CID 4737630

2-bromo-6-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4BrF3O2
SMILES
C1=CC(=C(C(=C1)Br)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H4BrF3O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKey
AZERNJLIPMDNFQ-UHFFFAOYSA-N
Compound name
2-bromo-6-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

267.9347 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.94198 156.1
[M+Na]+ 290.92392 156.9
[M+NH4]+ 285.96852 158.1
[M+K]+ 306.89786 157.7
[M-H]- 266.92742 151.5
[M+Na-2H]- 288.90937 156.3
[M]+ 267.93415 153.6
[M]- 267.93525 153.6
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