CID 153395

4-hydroxyfenbendazole

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)O
InChI
InChI=1S/C15H13N3O3S/c1-21-15(20)18-14-16-12-7-6-11(8-13(12)17-14)22-10-4-2-9(19)3-5-10/h2-8,19H,1H3,(H2,16,17,18,20)
InChIKey
KFNQNAKZKBFJAZ-UHFFFAOYSA-N
Compound name
methyl N-[6-(4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

315.06775 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 169.5
[M+Na]+ 338.05697 182.2
[M+NH4]+ 333.10157 176.4
[M+K]+ 354.03091 176.1
[M-H]- 314.06047 172.0
[M+Na-2H]- 336.04242 175.9
[M]+ 315.06720 172.3
[M]- 315.06830 172.3
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