CID 50896821

3-(chloromethyl)-1-(difluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₅H₅ClF₂N₂

SMILES

C1=CN(N=C1CCl)C(F)F

InChI

InChI=1S/C5H5ClF2N2/c6-3-4-1-2-10(9-4)5(7)8/h1-2,5H,3H2

InChIKey

ISICYNAOHDPNEQ-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1-(difluoromethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 166.01093 Da
Monoisotopic Mass: 1.5
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]+	167.01821	125.9
[M+Na]+	189.00015	136.3
[M-H]-	165.00365	124.3
[M+NH4]+	184.04475	146.4
[M+K]+	204.97409	133.2
[M+H-H2O]+	149.00819	117.9
[M+HCOO]-	211.00913	142.0
[M+CH3COO]-	225.02478	176.2
[M+Na-2H]-	186.98560	130.3
[M]+	166.01038	125.2
[M]-	166.01148	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe