CID 312115

651-34-3

Structural Information

Molecular Formula

C₅H₂F₆N₂

SMILES

C1=NC(=C(N1)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C5H2F6N2/c6-4(7,8)2-3(5(9,10)11)13-1-12-2/h1H,(H,12,13)

InChIKey

OTWRLZYPCYXBFT-UHFFFAOYSA-N

Compound name

4,5-bis(trifluoromethyl)-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 204.01222 Da
Monoisotopic Mass: 1.9
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]+	205.01950	132.1
[M+Na]+	227.00144	142.8
[M-H]-	203.00494	124.8
[M+NH4]+	222.04604	149.6
[M+K]+	242.97538	139.4
[M+H-H2O]+	187.00948	121.6
[M+HCOO]-	249.01042	144.9
[M+CH3COO]-	263.02607	179.9
[M+Na-2H]-	224.98689	136.8
[M]+	204.01167	122.1
[M]-	204.01277	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe