CID 19754697

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

Structural Information

Molecular Formula

C₅H₄F₂N₂O₂

SMILES

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

InChI

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

InChIKey

IGQNDARULCASRN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 102
Patents: 162.02408 Da
Monoisotopic Mass: 0.4
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

literature stripe

Patent stripe

patents stripe