CID 55943

89427-00-9

Structural Information

Molecular Formula

C₈H₃ClF₃IN₂

SMILES

C1=C(C=C(C2=C1NC(=N2)C(F)(F)F)Cl)I

InChI

InChI=1S/C8H3ClF3IN2/c9-4-1-3(13)2-5-6(4)15-7(14-5)8(10,11)12/h1-2H,(H,14,15)

InChIKey

NPPLBMXLLSXEID-UHFFFAOYSA-N

Compound name

4-chloro-6-iodo-2-(trifluoromethyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.89816 Da
Monoisotopic Mass: 3.6
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]+	346.905436	140.9
[M+Na]+	368.887378	147.4
[M-H]-	344.890884	132.1
[M+NH4]+	363.931983	155.0
[M+K]+	384.861318	146.8
[M+H-H2O]+	328.895420	129.7
[M+HCOO]-	390.896361	149.8
[M+CH3COO]-	404.912011	194.4
[M+Na-2H]-	366.872826	135.8
[M]+	345.89761142	137.6
[M]-	345.89870858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.