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
6
Annotation Hits

79
References

299
Patents

279.06775 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07503 159.1
[M+Na]+ 302.05697 172.4
[M+NH4]+ 297.10157 166.5
[M+K]+ 318.03091 168.6
[M-H]- 278.06047 162.9
[M+Na-2H]- 300.04242 165.4
[M]+ 279.06720 162.4
[M]- 279.06830 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe