CID 3012526

23593-26-2

Structural Information

Molecular Formula

C₁₃H₁₁N₃S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCC3=CN=CC=C3

InChI

InChI=1S/C13H11N3S/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10/h1-8H,9H2,(H,15,16)

InChIKey

WGFGBWGHRDUSFJ-UHFFFAOYSA-N

Compound name

2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 241.06737 Da
Monoisotopic Mass: 2.8
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]+	242.07465	150.0
[M+Na]+	264.05659	161.2
[M-H]-	240.06009	153.2
[M+NH4]+	259.10119	166.6
[M+K]+	280.03053	154.6
[M+H-H2O]+	224.06463	142.1
[M+HCOO]-	286.06557	166.7
[M+CH3COO]-	300.08122	162.4
[M+Na-2H]-	262.04204	155.7
[M]+	241.06682	152.4
[M]-	241.06792	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe