CID 162136

Fenbendazole sulfone

Structural Information

Molecular Formula
C15H13N3O4S
SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
InChIKey
UAFDGCOOJPIAHN-UHFFFAOYSA-N
Compound name
methyl N-[6-(benzenesulfonyl)-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

33
Patents

331.06268 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06996 173.5
[M+Na]+ 354.05190 183.2
[M-H]- 330.05540 178.5
[M+NH4]+ 349.09650 187.0
[M+K]+ 370.02584 178.2
[M+H-H2O]+ 314.05994 166.1
[M+HCOO]- 376.06088 190.3
[M+CH3COO]- 390.07653 202.3
[M+Na-2H]- 352.03735 178.9
[M]+ 331.06213 177.9
[M]- 331.06323 177.9
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.