CID 3154178

925179-02-8

Structural Information

Molecular Formula

C₅H₄F₂N₂O₂

SMILES

C1=CN(N=C1C(=O)O)C(F)F

InChI

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

InChIKey

IUAGBSGAPCSVAE-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 277
Patents: 162.02408 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]+	163.03136	126.3
[M+Na]+	185.01330	135.5
[M-H]-	161.01680	123.8
[M+NH4]+	180.05790	145.3
[M+K]+	200.98724	134.3
[M+H-H2O]+	145.02134	118.2
[M+HCOO]-	207.02228	145.3
[M+CH3COO]-	221.03793	173.5
[M+Na-2H]-	182.99875	129.5
[M]+	162.02353	123.6
[M]-	162.02463	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe