CID 2782183

5-methyl-2-(trifluoromethyl)-3-furancarboxylic acid

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: 176
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	131.7
[M+Na]+	217.00829	141.9
[M-H]-	193.01179	131.8
[M+NH4]+	212.05289	151.4
[M+K]+	232.98223	141.2
[M+H-H2O]+	177.01633	125.4
[M+HCOO]-	239.01727	150.4
[M+CH3COO]-	253.03292	179.0
[M+Na-2H]-	214.99374	136.0
[M]+	194.01852	129.9
[M]-	194.01962	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe