CID 21985398

824431-97-2

Structural Information

Molecular Formula

C₆H₆F₃IN₂

SMILES

CC1=NC(=CN1CC(F)(F)F)I

InChI

InChI=1S/C6H6F3IN2/c1-4-11-5(10)2-12(4)3-6(7,8)9/h2H,3H2,1H3

InChIKey

GGSVXDGOBFDIRX-UHFFFAOYSA-N

Compound name

4-iodo-2-methyl-1-(2,2,2-trifluoroethyl)imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 289.9528 Da
Monoisotopic Mass: 2.1
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]+	290.96008	135.1
[M+Na]+	312.94202	138.9
[M-H]-	288.94552	126.3
[M+NH4]+	307.98662	149.9
[M+K]+	328.91596	142.5
[M+H-H2O]+	272.95006	123.3
[M+HCOO]-	334.95100	149.1
[M+CH3COO]-	348.96665	189.4
[M+Na-2H]-	310.92747	128.2
[M]+	289.95225	130.2
[M]-	289.95335	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe