CID 45082429

681034-51-5

Structural Information

Molecular Formula

C₅H₄F₂N₂O₂

SMILES

C1=C(NN=C1C(=O)O)C(F)F

InChI

InChI=1S/C5H4F2N2O2/c6-4(7)2-1-3(5(10)11)9-8-2/h1,4H,(H,8,9)(H,10,11)

InChIKey

SVBYGDXOBUZSTN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 162.02408 Da
Monoisotopic Mass: 0.7
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]+	163.03136	131.6
[M+Na]+	185.01330	139.3
[M+NH4]+	180.05790	136.2
[M+K]+	200.98724	138.4
[M-H]-	161.01680	126.6
[M+Na-2H]-	182.99875	133.6
[M]+	162.02353	130.6
[M]-	162.02463	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe