CID 25231837

Chembl525950

Structural Information

Molecular Formula
C13H10FN3S
SMILES
C1=CC2=C(C=C1F)NC(=N2)SCC3=CC=NC=C3
InChI
InChI=1S/C13H10FN3S/c14-10-1-2-11-12(7-10)17-13(16-11)18-8-9-3-5-15-6-4-9/h1-7H,8H2,(H,16,17)
InChIKey
CAXFYNCKYKJEHC-UHFFFAOYSA-N
Compound name
6-fluoro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.05795 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06523 152.6
[M+Na]+ 282.04717 164.7
[M-H]- 258.05067 154.8
[M+NH4]+ 277.09177 168.7
[M+K]+ 298.02111 157.6
[M+H-H2O]+ 242.05521 143.9
[M+HCOO]- 304.05615 168.2
[M+CH3COO]- 318.07180 164.7
[M+Na-2H]- 280.03262 157.0
[M]+ 259.05740 154.5
[M]- 259.05850 154.5
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

No patent data available for this compound.