CID 20676

Flunidazole

Structural Information

Molecular Formula

C₁₁H₁₀FN₃O₃

SMILES

C1=CC(=CC=C1C2=NC=C(N2CCO)[N+](=O)[O-])F

InChI

InChI=1S/C11H10FN3O3/c12-9-3-1-8(2-4-9)11-13-7-10(15(17)18)14(11)5-6-16/h1-4,7,16H,5-6H2

InChIKey

OQKHPZHGTCHGOQ-UHFFFAOYSA-N

Compound name

2-[2-(4-fluorophenyl)-5-nitroimidazol-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 468
Patents: 251.07062 Da
Monoisotopic Mass: 1.3
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]+	252.07790	150.8
[M+Na]+	274.05984	159.2
[M-H]-	250.06334	153.2
[M+NH4]+	269.10444	165.6
[M+K]+	290.03378	151.4
[M+H-H2O]+	234.06788	146.5
[M+HCOO]-	296.06882	173.1
[M+CH3COO]-	310.08447	185.1
[M+Na-2H]-	272.04529	156.7
[M]+	251.07007	148.8
[M]-	251.07117	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe