CID 2782183

17515-74-1

Structural Information

Molecular Formula

C₇H₅F₃O₃

SMILES

CC1=CC(=C(O1)C(F)(F)F)C(=O)O

InChI

InChI=1S/C7H5F3O3/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H,11,12)

InChIKey

NURNFMNHTHXTDS-UHFFFAOYSA-N

Compound name

5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 165
Patents: 194.01907 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]+	195.02635	144.8
[M+Na]+	217.00829	152.2
[M+NH4]+	212.05289	149.2
[M+K]+	232.98223	151.0
[M-H]-	193.01179	140.8
[M+Na-2H]-	214.99374	145.7
[M]+	194.01852	144.3
[M]-	194.01962	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe