CID 67605

2-bromo-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula

C₈H₄BrF₃O₂

SMILES

C1=CC(=C(C=C1C(F)(F)F)Br)C(=O)O

InChI

InChI=1S/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)

InChIKey

SINIIFNWZPCJGU-UHFFFAOYSA-N

Compound name

2-bromo-4-(trifluoromethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 193
Patents: 267.9347 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe