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
8
Annotation Hits

1130
References

14364
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 165.3
[M+Na]+ 322.06207 174.9
[M-H]- 298.06557 170.0
[M+NH4]+ 317.10667 180.5
[M+K]+ 338.03601 169.2
[M+H-H2O]+ 282.07011 157.6
[M+HCOO]- 344.07105 183.1
[M+CH3COO]- 358.08670 176.8
[M+Na-2H]- 320.04752 169.4
[M]+ 299.07230 168.9
[M]- 299.07340 168.9
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.