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

2
Annotation Hits: 0
References: 0
Patents: 291.0478 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.055076	160.3
[M+Na]+	314.037018	172.9
[M-H]-	290.040524	160.5
[M+NH4]+	309.081623	173.9
[M+K]+	330.010958	164.6
[M+H-H2O]+	274.045060	152.6
[M+HCOO]-	336.046001	173.4
[M+CH3COO]-	350.061651	171.3
[M+Na-2H]-	312.022466	162.7
[M]+	291.04725142	161.5
[M]-	291.04834858	161.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.