CID 2083716

475977-76-5

Structural Information

Molecular Formula

C₁₅H₁₄N₂OS

SMILES

COC1=CC=CC(=C1)CSC2=NC3=CC=CC=C3N2

InChI

InChI=1S/C15H14N2OS/c1-18-12-6-4-5-11(9-12)10-19-15-16-13-7-2-3-8-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)

InChIKey

LAWRJWNPRQNQIW-UHFFFAOYSA-N

Compound name

2-[(3-methoxyphenyl)methylsulfanyl]-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 270.08267 Da
Monoisotopic Mass: 3.8
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]+	271.08995	158.8
[M+Na]+	293.07189	169.7
[M-H]-	269.07539	163.5
[M+NH4]+	288.11649	175.8
[M+K]+	309.04583	163.4
[M+H-H2O]+	253.07993	151.4
[M+HCOO]-	315.08087	176.3
[M+CH3COO]-	329.09652	171.2
[M+Na-2H]-	291.05734	162.9
[M]+	270.08212	163.2
[M]-	270.08322	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe