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
1
Annotation Hits

1
References

271
Patents

357.1125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11978 177.9
[M+Na]+ 380.10172 186.5
[M-H]- 356.10522 185.9
[M+NH4]+ 375.14632 190.5
[M+K]+ 396.07566 184.1
[M+H-H2O]+ 340.10976 169.0
[M+HCOO]- 402.11070 196.2
[M+CH3COO]- 416.12635 188.7
[M+Na-2H]- 378.08717 181.1
[M]+ 357.11195 179.5
[M]- 357.11305 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.