CID 2782713

168618-48-2

Structural Information

Molecular Formula

C₁₄H₉F₃O₂

SMILES

C1=CC=C(C(=C1)C2=CC(=CC=C2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C14H9F3O2/c15-14(16,17)12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(18)19/h1-8H,(H,18,19)

InChIKey

XBRHCGOUOTVEJW-UHFFFAOYSA-N

Compound name

3-[2-(trifluoromethyl)phenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 266.05545 Da
Monoisotopic Mass: 4.6
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]+	267.06273	161.3
[M+Na]+	289.04467	171.9
[M+NH4]+	284.08927	166.7
[M+K]+	305.01861	166.1
[M-H]-	265.04817	159.9
[M+Na-2H]-	287.03012	167.1
[M]+	266.05490	162.2
[M]-	266.05600	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe