CID 67027431

3-(1,1-difluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₅H₆F₂N₂

SMILES

CC(C1=CC=NN1)(F)F

InChI

InChI=1S/C5H6F2N2/c1-5(6,7)4-2-3-8-9-4/h2-3H,1H3,(H,8,9)

InChIKey

RLJXKYYFKKQIOU-UHFFFAOYSA-N

Compound name

5-(1,1-difluoroethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 132.04991 Da
Monoisotopic Mass: 1.1
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]+	133.05719	122.1
[M+Na]+	155.03913	131.2
[M-H]-	131.04263	119.4
[M+NH4]+	150.08373	142.5
[M+K]+	171.01307	129.2
[M+H-H2O]+	115.04717	114.5
[M+HCOO]-	177.04811	140.9
[M+CH3COO]-	191.06376	167.9
[M+Na-2H]-	153.02458	129.0
[M]+	132.04936	117.6
[M]-	132.05046	117.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe