CID 604210

Ec 691-963-1

Structural Information

Molecular Formula

SMILES

C(#N)C1=C(N=C(N1)C(F)(F)F)C#N

InChI

InChI=1S/C6HF3N4/c7-6(8,9)5-12-3(1-10)4(2-11)13-5/h(H,12,13)

InChIKey

MBVGJZDLUQNERS-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)-1H-imidazole-4,5-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3265
Patents: 186.01534 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]+	187.02262	139.8
[M+Na]+	209.00456	149.5
[M-H]-	185.00806	137.3
[M+NH4]+	204.04916	151.1
[M+K]+	224.97850	147.4
[M+H-H2O]+	169.01260	121.8
[M+HCOO]-	231.01354	148.1
[M+CH3COO]-	245.02919	211.9
[M+Na-2H]-	206.99001	141.6
[M]+	186.01479	127.9
[M]-	186.01589	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe