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

20
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 147.5
[M+Na]+ 290.92392 160.1
[M-H]- 266.92742 149.4
[M+NH4]+ 285.96852 167.1
[M+K]+ 306.89786 148.4
[M+H-H2O]+ 250.93196 145.9
[M+HCOO]- 312.93290 163.4
[M+CH3COO]- 326.94855 190.0
[M+Na-2H]- 288.90937 152.5
[M]+ 267.93415 161.8
[M]- 267.93525 161.8
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