CID 71745

Etibendazole

Structural Information

Molecular Formula
C18H16FN3O4
SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C3(OCCO3)C4=CC=C(C=C4)F
InChI
InChI=1S/C18H16FN3O4/c1-24-17(23)22-16-20-14-7-4-12(10-15(14)21-16)18(25-8-9-26-18)11-2-5-13(19)6-3-11/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23)
InChIKey
PEVOWKBJMJVUSV-UHFFFAOYSA-N
Compound name
methyl N-[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

275
Patents

357.1125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.119776 177.9
[M+Na]+ 380.101718 186.5
[M-H]- 356.105224 185.9
[M+NH4]+ 375.146323 190.5
[M+K]+ 396.075658 184.1
[M+H-H2O]+ 340.109760 169.0
[M+HCOO]- 402.110701 196.2
[M+CH3COO]- 416.126351 188.7
[M+Na-2H]- 378.087166 181.1
[M]+ 357.11195142 179.5
[M]- 357.11304858 179.5
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