CID 125725753

1-(difluoromethyl)-5-iodo-1h-pyrazole

Structural Information

Molecular Formula

C₄H₃F₂IN₂

SMILES

C1=C(N(N=C1)C(F)F)I

InChI

InChI=1S/C4H3F2IN2/c5-4(6)9-3(7)1-2-8-9/h1-2,4H

InChIKey

UQYCAMATCGWZCQ-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)-5-iodopyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 243.9309 Da
Monoisotopic Mass: 1.8
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]+	244.93818	123.0
[M+Na]+	266.92012	126.0
[M-H]-	242.92362	115.2
[M+NH4]+	261.96472	139.1
[M+K]+	282.89406	130.6
[M+H-H2O]+	226.92816	111.6
[M+HCOO]-	288.92910	139.3
[M+CH3COO]-	302.94475	181.2
[M+Na-2H]-	264.90557	116.7
[M]+	243.93035	118.3
[M]-	243.93145	118.3

Literature stripe

literature stripe

Patent stripe

patents stripe