CID 2777521

56286-73-8

Structural Information

Molecular Formula

C₆H₃F₃O₃

SMILES

C1=C(OC(=C1)C(F)(F)F)C(=O)O

InChI

InChI=1S/C6H3F3O3/c7-6(8,9)4-2-1-3(12-4)5(10)11/h1-2H,(H,10,11)

InChIKey

XLYPCKBOJBGJEB-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
Patents: 180.00343 Da
Monoisotopic Mass: 1.8
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]+	181.01071	140.2
[M+Na]+	202.99265	147.5
[M+NH4]+	198.03725	144.8
[M+K]+	218.96659	146.3
[M-H]-	178.99615	136.1
[M+Na-2H]-	200.97810	141.6
[M]+	180.00288	139.6
[M]-	180.00398	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe