CID 52991962

6-nitro-2-(pentafluoroethyl)-1h-benzimidazole

Structural Information

Molecular Formula

C₉H₄F₅N₃O₂

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)C(C(F)(F)F)(F)F

InChI

InChI=1S/C9H4F5N3O2/c10-8(11,9(12,13)14)7-15-5-2-1-4(17(18)19)3-6(5)16-7/h1-3H,(H,15,16)

InChIKey

JEOWEMPCQGMUDQ-UHFFFAOYSA-N

Compound name

6-nitro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 281.02237 Da
Monoisotopic Mass: 3.4
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]+	282.029646	147.8
[M+Na]+	304.011588	158.5
[M-H]-	280.015094	143.5
[M+NH4]+	299.056193	162.7
[M+K]+	319.985528	149.8
[M+H-H2O]+	264.019630	142.3
[M+HCOO]-	326.020571	163.1
[M+CH3COO]-	340.036221	188.7
[M+Na-2H]-	301.997036	157.4
[M]+	281.02182142	140.4
[M]-	281.02291858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe