CID 33781818

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

Structural Information

Molecular Formula

C₅H₄F₂N₂O₂

SMILES

C1=C(C=NN1C(F)F)C(=O)O

InChI

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

InChIKey

IULWOQYXUCMXJG-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 162.02408 Da
Monoisotopic Mass: 0.6
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	139.8
[M+NH4]+	180.05790	136.5
[M+K]+	200.98724	138.5
[M-H]-	161.01680	127.1
[M+Na-2H]-	182.99875	134.1
[M]+	162.02353	130.8
[M]-	162.02463	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe