CID 7017759

1004643-64-4

Structural Information

Molecular Formula

C₆H₆F₂N₂O₂

SMILES

CC1=CC(=NN1C(F)F)C(=O)O

InChI

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

InChIKey

TUXYFJUEAARJQQ-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.03973 Da
Monoisotopic Mass: 1.3
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

No literature data available for this compound.

Patent stripe

patents stripe