CID 23361723

151734-01-9

Structural Information

Molecular Formula

C₆H₄F₄N₂O₂

SMILES

CN1C(=C(C(=N1)C(F)(F)F)C(=O)O)F

InChI

InChI=1S/C6H4F4N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)

InChIKey

CFIFNLXETZBBAS-UHFFFAOYSA-N

Compound name

5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 212.02089 Da
Monoisotopic Mass: 1.1
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]+	213.02817	149.9
[M+Na]+	235.01011	155.9
[M+NH4]+	230.05471	152.4
[M+K]+	250.98405	154.9
[M-H]-	211.01361	142.5
[M+Na-2H]-	232.99556	149.9
[M]+	212.02034	148.0
[M]-	212.02144	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe