CID 2782722

55377-78-1

Structural Information

Molecular Formula

C₁₂H₇F₃O₃

SMILES

C1=CC(=CC=C1C2=CC=C(O2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C12H7F3O3/c13-12(14,15)8-3-1-7(2-4-8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)

InChIKey

NFALWHMESUMVKK-UHFFFAOYSA-N

Compound name

5-[4-(trifluoromethyl)phenyl]furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 256.03473 Da
Monoisotopic Mass: 3.4
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]+	257.04201	159.4
[M+Na]+	279.02395	168.5
[M+NH4]+	274.06855	164.2
[M+K]+	294.99789	165.9
[M-H]-	255.02745	157.9
[M+Na-2H]-	277.00940	163.0
[M]+	256.03418	160.0
[M]-	256.03528	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe