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

18
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 168.5
[M+Na]+ 338.05697 178.2
[M-H]- 314.06047 172.2
[M+NH4]+ 333.10157 182.4
[M+K]+ 354.03091 172.3
[M+H-H2O]+ 298.06501 161.1
[M+HCOO]- 360.06595 184.9
[M+CH3COO]- 374.08160 179.4
[M+Na-2H]- 336.04242 171.8
[M]+ 315.06720 172.1
[M]- 315.06830 172.1
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.