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

20
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

literature stripe

Patent stripe

patents stripe