CID 69667152

681034-53-7

Structural Information

Molecular Formula

C₆H₆F₂N₂O₂

SMILES

CC(C1=CC(=NN1)C(=O)O)(F)F

InChI

InChI=1S/C6H6F2N2O2/c1-6(7,8)4-2-3(5(11)12)9-10-4/h2H,1H3,(H,9,10)(H,11,12)

InChIKey

JNVDWDPXDKFFJY-UHFFFAOYSA-N

Compound name

5-(1,1-difluoroethyl)-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 176.03973 Da
Monoisotopic Mass: 0.9
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	132.1
[M+Na]+	199.02895	141.1
[M-H]-	175.03245	128.3
[M+NH4]+	194.07355	149.9
[M+K]+	215.00289	138.6
[M+H-H2O]+	159.03699	124.7
[M+HCOO]-	221.03793	148.6
[M+CH3COO]-	235.05358	173.4
[M+Na-2H]-	197.01440	136.2
[M]+	176.03918	127.8
[M]-	176.04028	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe