CID 66583757

1703774-35-9

Structural Information

Molecular Formula

C₆H₆F₂N₂O₂

SMILES

CC1=C(C(=NN1)C(F)F)C(=O)O

InChI

InChI=1S/C6H6F2N2O2/c1-2-3(6(11)12)4(5(7)8)10-9-2/h5H,1H3,(H,9,10)(H,11,12)

InChIKey

VCVMMDKNWZFRIP-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 176.03973 Da
Monoisotopic Mass: 0.8
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]+	177.04701	136.4
[M+Na]+	199.02895	144.2
[M+NH4]+	194.07355	140.8
[M+K]+	215.00289	143.2
[M-H]-	175.03245	131.4
[M+Na-2H]-	197.01440	137.8
[M]+	176.03918	135.4
[M]-	176.04028	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe