CID 18983008

3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₆H₆F₂N₂O₂

SMILES

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

InChI

InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)

InChIKey

RLOHOBNEYHBZID-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 3105
Patents: 176.03973 Da
Monoisotopic Mass: 0.4
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]+	177.04701	136.3
[M+Na]+	199.02895	144.6
[M+NH4]+	194.07355	141.1
[M+K]+	215.00289	143.3
[M-H]-	175.03245	131.8
[M+Na-2H]-	197.01440	138.3
[M]+	176.03918	135.6
[M]-	176.04028	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe