CID 66570734

3-bromo-2-(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
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

No literature data available for this compound.

Patent stripe

patents stripe