CID 68792

Fexinidazole

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃S

SMILES

CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3

InChIKey

MIWWSGDADVMLTG-UHFFFAOYSA-N

Compound name

1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 81
References: 318
Patents: 279.06775 Da
Monoisotopic Mass: 2.5
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]+	280.07503	160.7
[M+Na]+	302.05697	169.2
[M-H]-	278.06047	165.9
[M+NH4]+	297.10157	175.8
[M+K]+	318.03091	161.5
[M+H-H2O]+	262.06501	157.2
[M+HCOO]-	324.06595	180.1
[M+CH3COO]-	338.08160	191.9
[M+Na-2H]-	300.04242	164.0
[M]+	279.06720	163.6
[M]-	279.06830	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe