CID 2782716

168619-05-4

Structural Information

Molecular Formula

C₁₄H₉F₃O₂

SMILES

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

InChI

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

InChIKey

HCHDDXZTEVLXTP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 101
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

literature stripe

Patent stripe

patents stripe