CID 3334

Fenbendazole

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
InChI
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
InChIKey
HDDSHPAODJUKPD-UHFFFAOYSA-N
Compound name
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1123
References

10082
Patents

299.07285 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08013 165.6
[M+Na]+ 322.06207 178.9
[M+NH4]+ 317.10667 173.3
[M+K]+ 338.03601 171.8
[M-H]- 298.06557 169.0
[M+Na-2H]- 320.04752 173.2
[M]+ 299.07230 168.8
[M]- 299.07340 168.8
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