CID 154699890

Ns00117614

Structural Information

Molecular Formula
C13H10FN3O2S
SMILES
C1=CNC(=CC1=O)CSC2=NC3=CC(=C(C=C3N2)F)O
InChI
InChI=1S/C13H10FN3O2S/c14-9-4-10-11(5-12(9)19)17-13(16-10)20-6-7-3-8(18)1-2-15-7/h1-5,19H,6H2,(H,15,18)(H,16,17)
InChIKey
PXUPJAZIXWUXAX-UHFFFAOYSA-N
Compound name
2-[(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)sulfanylmethyl]-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0478 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05508 160.3
[M+Na]+ 314.03702 172.9
[M-H]- 290.04052 160.5
[M+NH4]+ 309.08162 173.9
[M+K]+ 330.01096 164.6
[M+H-H2O]+ 274.04506 152.6
[M+HCOO]- 336.04600 173.4
[M+CH3COO]- 350.06165 171.3
[M+Na-2H]- 312.02247 162.7
[M]+ 291.04725 161.5
[M]- 291.04835 161.5
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.