CID 13697289

2-[(trifluoromethyl)sulfanyl]-1h-imidazole

Structural Information

Molecular Formula

C₄H₃F₃N₂S

SMILES

C1=CN=C(N1)SC(F)(F)F

InChI

InChI=1S/C4H3F3N2S/c5-4(6,7)10-3-8-1-2-9-3/h1-2H,(H,8,9)

InChIKey

HJRISCWNAYRPCT-UHFFFAOYSA-N

Compound name

2-(trifluoromethylsulfanyl)-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 167.9969 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]+	169.00418	125.7
[M+Na]+	190.98612	135.8
[M-H]-	166.98962	122.0
[M+NH4]+	186.03072	145.3
[M+K]+	206.96006	132.8
[M+H-H2O]+	150.99416	117.4
[M+HCOO]-	212.99510	138.7
[M+CH3COO]-	227.01075	171.0
[M+Na-2H]-	188.97157	128.9
[M]+	167.99635	122.0
[M]-	167.99745	122.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe